PU Technology – Page 46

4-aminobutyric acid

Structural formula

Business number	0178
Molecular formula	C4H9NO2
Molecular weight	103.12
label	Gamma-aminobutyric acid, γ-Aminobutyric acid, 4-Aminobutanoic acid, GABA, Piperidic acid, amino acid drugs, intermediates, Biochemical reagents

Numbering system

CAS number:56-12-2

MDL number:MFCD00008226

EINECS number:200-258-6

RTECS number:ES6300000

BRN number:906818

PubChem number:24891025

Physical property data

1. Character: flake or needle crystal.

2. Density (g/mL, 25/4℃): 1.11

3. Relative vapor density (g/mL, air=1): Undetermined

4. Melting point (ºC): 202 (decomposition)

5. Boiling point (ºC, normal pressure): Undetermined

6. Boiling point (ºC, 5.2kPa): Undetermined

7. Refractive index: Undetermined

8. Flash point (ºC): Undetermined

9. Specific rotation (º): Undetermined Determined

10. Autoignition point or ignition temperature (ºC): Not determined

11. Vapor pressure (kPa, 25ºC): Not determined

12. Saturated vapor pressure (kPa, 60ºC): Undetermined

13. Heat of combustion (KJ/mol): Undetermined

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16. Log value of oil-water (octanol/water) partition coefficient: Undetermined

17. Explosion upper limit ( %, V/V): Undetermined

18. Lower explosion limit (%, V/V): Undetermined

19. Solubility: Easily soluble in water, insoluble in ethanol and ether and benzene.

Toxicological data

1. Acute toxicity: rat abdominal LD50: 5400mg/kg; rat brain LDLo: 18mg/kg; mouse oral LD50: 12680mg/kg; mouse abdominal LC50: 4950mg/kg; mouse subcutaneous LC50: 9210mg/ kg; mouse intravenous LC50: 2748mg/kg; mouse LC50: 7230mg/kg; cat intravenous LD50: 5mg/kg; rabbit intravenous LDLo: 2400mg/kg

Ecological data

None

Molecular structure data

5. Molecular property data:

1. Molar refractive index: 25.68

2. Molar volume (cm³/mol): 92.8

3. Isotonic specific volume (90.2K): 242.1

4. �Surface tension (dyne/cm): 46.2

5. Polarizability (10^-24cm³): 10.18

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): -3.2

2. Number of hydrogen bond donors: 2

3. Number of hydrogen bond acceptors: 3

4. Number of rotatable chemical bonds: 3

5. Number of tautomers:

6. Topological molecular polar surface area (TPSA): 63.3

7. Number of heavy atoms: 7

8. Surface charge: 0

9. Complexity: 62.7

10. Number of isotope atoms : 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the chemical bond configuration Number of centers: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

1. Irritating.

2. Exist in flue-cured tobacco leaves and smoke.

Storage method

Store in a sealed and dry place away from light.

Synthesis method

1. There are synthesis methods and fermentation methods. 1. Synthesis method: prepared by ring opening of pyrrolidone. Digest the quicklime into lime milk with distilled water, pump it into the hydrolysis reaction kettle, add pyrrolidone, raise the temperature to 125-130°C, keep the reaction pressure at 0.29MPa, and keep the reaction warm for more than 10-14 hours. After the reaction, the temperature was lowered to 30°C, the material was filtered, and washed with distilled water. Add ammonium bicarbonate to the filtrate until no calcium ions are detected, add activated carbon, incubate at 80°C for decolorization for 30 minutes, filter at 60°C, wash with distilled water, combine the washing liquid with the filtrate, concentrate under reduced pressure at 60°C until crystallization precipitates, add ethanol, After cooling, filtering and drying, the finished product is obtained with a yield of more than 85%. 2. Fermentation method uses Escherichia coli as the bacterial strain. The fermentation medium is bran hydrolyzate, corn steep liquor, peptone, magnesium sulfate and sodium chloride, etc. Soybean oil is used as the antifoaming agent, the dosage is about 0.1%, and the fermentation unit is about 100 enzyme units/ml of fermentation broth. In the refining process, the function of Escherichia coli decarboxylase is used to convert L-glutamic acid into γ-aminobutyric acid, which can be dissociated into cations in aqueous solution. Strongly acidic styrene-based cation exchange resin is used for ion exchange, and ammonia water is used. After elution, extraction, resin purification, concentration, crystallization and drying, the finished product is obtained.

2. Tobacco: FC, 51.

Purpose

1. Biochemical research. Organic Synthesis. Synthetic man-made fibers. 2. Pharmaceutical intermediates. 4-Aminobutyric acid has the effect of lowering blood lipids and is suitable for the treatment and prevention of various types of hepatic coma. It can treat polio, cerebral hemorrhage, and can be used as an antidote for gas poisoning. It is also used in biochemical research and organic synthesis 3.Clinically used for memory impairment, language impairment, partial paralysis caused by hepatic coma and cerebrovascular disorders, as well as sequelae of brain trauma and childhood spasms ,epilepsy. It is effective in treating convulsions and agitation in hepatic coma.

2-acetyl naphthalene

Structural formula

Business number	025R
Molecular formula	C12H10O
Molecular weight	170.21
label	Acetyl naphthalene, menadione, Methyl-2-naphthylketone, 1-naphthalen-2-yl-ethanone, Acetonaphthone

Numbering system

CAS number:93-08-3

MDL number:MFCD00004108

EINECS number:202-216-2

RTECS number:AL2988000

BRN number:774965

PubChem number:24885527

Physical property data

1. Character: leaf-shaped crystal with strong orange blossom aroma

2. Density (g/mL, 25/4℃): 1.1171

3. Relative Vapor density (g/mL, air=1): Undetermined

4. Melting point (ºC): 56

5. Boiling point (ºC, normal pressure): 302

6. Boiling point (ºC, 5.2kPa): Not determined

7. Refractive index: Undetermined

8. Flash point (ºC): 168

9. Specific optical rotation (º): Undetermined

10. Autoignition point or ignition temperature (ºC): Undetermined

11. Vapor pressure (kPa, 25ºC ): Undetermined

12. Saturated vapor pressure (kPa, 60ºC): Undetermined

13. Heat of combustion (KJ/mol): Undetermined

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16. Log value of oil-water (octanol/water) partition coefficient: Undetermined Determined

17. Explosion upper limit (%, V/V): Undetermined

18. Explosion lower limit (%, V/V): Undetermined

19. Solubility: Soluble in ether, benzene and carbon tetrachloride, slightly soluble in ethanol, almost insoluble in water.

Toxicological data

None

Ecological data

None

Molecular structure data

1. Molar refractive index: 54.12

2. Molar volume (cm³/mol): 155.0

3. Isotonic specific volume (90.2K ): 396.2

4. Surface tension (dyne/cm): 42.6

5. Polarizability (10^-24cm³): 21.45

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 3.2

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 1

4. Number of rotatable chemical bonds: 1

5. Number of tautomers: 2

6. Extension��Molecular polar surface area (TPSA): 17.1

7, Number of heavy atoms: 13

8, Surface charge: 0

9, Complexity: 197

10. Number of isotope atoms: 0

11. Number of determined atomic stereocenters: 0

12. Number of uncertain atomic stereocenters: 0

13. Determined number of chemical bond stereocenters: 0

14. Uncertain number of chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

1. It is harmful when taken orally. When using, avoid inhaling the dust of this product and avoid contact with eyes and skin.

2. Exist in smoke.

3. There are two positional isomers, and the content information here corresponds to β-acetylnaphthalene.

Storage method

1. This product should be sealed and stored in a cool, dry place away from light.

Synthesis method

1. Using anhydrous aluminum trichloride as a catalyst, in nitrobenzene, naphthalene and chlorine Produced by acetyl action. After the picric acid ester can be made, the α- acetyl naphthalene is difficult to dissolve in ethanol but this product is easily soluble, to separate and refine it.

Purpose

1. This product can be used for all orange blossom spice blends, especially for preserving the fragrance of orange blossom oil and toilet water. agent.

2. Organic synthesis.

S-(2-aminoethyl)isothiourea dihydrobromide

Structural formula

Business number	0177
Molecular formula	C3H9N3S·2HBr
Molecular weight	281.02
label	2-(2-Aminoethyl)isothiourea dihydrobromide, Bromide-S-(aminoethyl)isothiourea hydrobromide, 2-(2-Aminoethyl)-2-thiopseudourea dihydrobromide, AET, β-Aminoethylisothiuronium bromide hydrobromide, Antirad, Antiradon, Carbamimidothioic acid-2-aminoethyl ester dihydrobromide, Surrectan

Numbering system

CAS number:56-10-0

MDL number:MFCD00037011

EINECS number:200-257-0

RTECS number:UM0175000

BRN number:3911163

PubChem number:24278229

Physical property data

1. Properties: White crystal, easy to deliquify and separate and close rings to synthesize isomers.

2. Density (g/mL, 25/4℃): Undetermined

3. Relative vapor density (g/mL, air=1): Undetermined

4. Melting point (ºC): 194-195℃

5. Boiling point (ºC, normal pressure): Undetermined

6. Boiling point (ºC, 5.2kPa) : Undetermined

7. Refractive index: Undetermined

8. Flash point (ºC): Undetermined

9. Specific rotation (º): Undetermined

10. Autoignition point or ignition temperature (ºC): Undetermined

11. Vapor pressure (kPa, 25ºC): Undetermined

12 . Saturated vapor pressure (kPa, 60ºC): Undetermined

13. Heat of combustion (KJ/mol): Undetermined

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16. Log value of oil-water (octanol/water) partition coefficient: Undetermined

17. Explosion upper limit (%, V/V): Undetermined

18. Lower explosion limit (%, V/V): Undetermined

19. Solubility: Easily soluble in water, soluble in ethanol

Toxicological data

1. Acute toxicity: rat intraperitoneal LD50: 288mg/kg; rat intravenous LD50: 85mg/kg; mouse oral LD50: 815mg/kg; mouse intraperitoneal LD50: 400mg/kg; mouse subcutaneous LD50: 242mg/kg ; Mouse intravenous LD50: 85400ug/kg; Oral LD50: 177mg/kg; Dog intraperitoneal LD50: 113mg/kg; Rabbit intraperitoneal LD50: 236mg/kg; Guinea pig intraperitoneal LD50: 356mg/kg2, other multi-dose toxicity: mice Abdominal TDLo: 5474ng/kg/40D-I; dog abdominal TDLo: 415mg/kg/15D-I3, mutagenicity: Micronucleus test: mouse abdominal cavity: 200mg/kg

Ecological data

None

Molecular structure data

None

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP):

2. Number of hydrogen bond donors: 3

3. Number of hydrogen bond acceptors: 3

4. Number of rotatable chemical bonds: 3

5. Number of tautomers:

6. Topological molecular polar surface area (TPSA): 75.9

7. Number of heavy atoms: 9

8. Surface charge: 0

9. Complexity: 63.2

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters : 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 3

Properties and stability

1. Easy to deliquesce.

Storage method

Store sealed and dry.

Synthesis method

(1) After bromination of aminoethanol to obtain bromoethylamine hydrobromide, it is condensed with thiourea to obtain: Bromination: Put hydrobromic acid into the reaction tank, after cooling, add aminoethanol dropwise with stirring, within 30 minutes After the dropwise addition is completed, 85% of the input amount of hydrobromic acid is evaporated, and the evaporation is completed in about 20 hours. After cooling the concentrated solution to 70-80°C, put it into pre-frozen acetone, then cool it to below 5°C to crystallize, filter, wash with cold acetone, and dry to obtain bromoethylamine hydrobromide. Melting point 165℃. Condensation: Mix and stir isopropyl alcohol and thiourea, heat to 70°C, quickly add bromoethylamine hydrobromide, raise the internal temperature to 82°C, and react for 40 minutes. Cool to below 10°C and filter, wash with cold isopropyl alcohol, then wash with a small amount of ethyl acetate, and dry to obtain the crude product of Ke Naomi. Add 4.75 times methanol (V/V) and 0.02 times activated carbon to the crude product, stir and heat to reflux for 15-20 minutes. Filter while hot, cool, and add 4.28 times the amount of crude product ether (V/V) after half an hour. Continue to cool, filter and dry after complete crystallization to obtain the finished product. The total yield is 56-58% (based on aminoethanol). (2) Use cycloethylamine, hydrobromic acid, and thiourea as raw materials to synthesize: first mix thiourea and bromohydric acid, add cycloethylamine dropwise below 150°C, after the reaction is completed, add activated carbon to filter, and then reduce the pressure After dehydration, crystals will precipitate when the temperature is below 50°C. Filter and wash twice with absolute ethanol to obtain the finished product.

Purpose

Used in organic synthesis, enzyme activator, radiation sickness prevention, and free radical detoxifier. As a drug, this product can promote brain cell metabolism, increase the utilization of carbohydrates, and improve central excitability. It can quickly restore brain function to traumatic coma patients and has the effect of counteracting central depressant drugs. It is suitable for traumatic coma, coma caused by cardiovascular diseases, carbon monoxide poisoning, barbiturate and tranquillizer poisoning, radiation damage and cerebral hypoxia, etc.

L-tryptophan

Structural formula

Business number	01HB
Molecular formula	C11H12N2O2
Molecular weight	204.23
label	L-2-amino-3-indolylpropionic acid, L-Aminoindolepropionic acid, L-trypsin amino acid, β-INDOLYLALANINE, (S)-2-Amino-3-indolylpropanoic acid, L-β-Indolylalanine, L-a-Aminoindole-3-propionic acid, amino acid drugs, intermediates, Biochemical reagents

Numbering system

CAS number:73-22-3

MDL number:MFCD00064340

EINECS number:200-795-6

RTECS number:YN6130000

BRN number:86197

PubChem number:24278135

Physical property data

1. Characteristics: There are three isomers. The levorotatory body is a flaky crystal, tasteless.

2. Density (g/mL, 25/4℃): 1.362

3. Relative vapor density (g/mL, air=1): Uncertain

4. Melting point (ºC): 289-290 (dec.)(lit.)

5. Boiling point (ºC, normal pressure): Uncertain

6. Boiling point (ºC, 5.2 kPa): Uncertain

7. Refractive index: -32 ° (C=1, H2O)

8. Flash point (ºC): Uncertain

9. Specific optical rotation (º): -31.1 º (c=1, H20)

10. Autoignition point or ignition temperature (ºC): Uncertain

11. Vapor pressure (kPa, 25 ºC): Uncertain

12. Saturated vapor pressure (kPa, 60 ºC): Uncertain

13. Heat of combustion (KJ/ mol): Uncertain

14. Critical temperature (ºC): Uncertain

15. Critical pressure (KPa): Uncertain

16. Oil and water ( Log value of the partition coefficient (octanol/water): Uncertain

17. Explosion upper limit (%, V/V): Uncertain

18. Explosion lower limit (%, V/ V): Uncertain

19. Solubility: Slightly soluble in water (1.14%, 25℃) and ethanol. Soluble in dilute acid or alkali (20% NH₃: 0.1 g/mL at 20 °C, clear, colorless), insoluble in chloroform and ether

Toxicological data

None

Ecological data

None

Molecular structure data

5. Molecular property data:

1. Molar refractive index: 57.76

2. Molar volume (cm³/mol): 149.8

3. Isotonic specific volume (90.2K): 435.3

4. Surface tension (dyne/cm): 71.1

5. Polarizability (10^-24cm³): 22.90

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): None

2. Number of hydrogen bond donors: 3

3. Number of hydrogen bond acceptors: 3

4. Number of rotatable chemical bonds: 3

5. Number of tautomers: none

6. Topological molecule polar surface area 79.1

7. Number of heavy atoms: 15

8. Surface charge: 0

9. Complexity: 245

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 1

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

1. Long-term exposure will cause coloring. A small amount of indole is produced when heated with water. A large amount of indole is produced when heated in the presence of sodium hydroxide or copper sulfate. It is more stable when heated with acid in a dark place. It is easily decomposed when coexisting with other amino acids, sugars and aldehydes.

2. Exist in burley tobacco leaves and smoke.

Storage method

Stored in a sealed, cool, dry and dark place

Synthesis method

1. Chemical synthesis

2.Fermentation method of adding precursors

3 .Direct fermentation method

4. It can be refined from casein through alkaline hydrolysis, or synthesized from β-indole aldehyde and hippuric acid.

Purpose

1. Nutritional and biochemical research. Prepare tissue culture medium.

2.Amino acid drugs. For amino acid infusion. Often combined with iron supplements, vitamins, etc. Used in combination with vitamin B6 to improve depression and prevent and treat pellagra; used as an insomnia sedative in combination with L-dopa to treat Parkinson’s disease; also used in vitamin B6 deficiency tests.

4,4′-Thiobis(6-tert-butyl-o-phenol)

Structural formula

Business number	02BC
Molecular formula	C22H30O2S
Molecular weight	358.54
label	None

Numbering system

CAS number:96-66-2

MDL number:MFCD00008823

EINECS number:202-522-6

RTECS number:GP3200000

BRN number:None

PubChem ID:None

Physical property data

1. Characteristics: Undetermined

2. Density (g/mL, 20℃): Undetermined

3. Relative vapor density (g/mL, air=1 ): Undetermined

4. Melting point (ºC): 127

5. Boiling point (ºC, normal pressure): Undetermined

6. Boiling point (ºC , kPa): Not determined

7. Refractive index: Not determined

8. Flash point (ºC): 241

9. Specific rotation (º ): Undetermined

10. Autoignition point or ignition temperature (ºC): Undetermined

11. Vapor pressure (mmHg, 20.2ºC): Undetermined

12. Saturated vapor pressure (kPa, ºC): Undetermined

13. Heat of combustion (KJ/mol): Undetermined

14. Critical temperature (ºC): Undetermined Determined

15. Critical pressure (KPa): Undetermined

16. Log value of oil-water (octanol/water) partition coefficient: Undetermined

17 . Explosion upper limit (%, V/V): Undetermined

18. Explosion lower limit (%, V/V): Undetermined

19. Solubility: Undetermined

Toxicological data

Acute toxicity: rat oral LD50: 6340mg/kg; mouse oral LD50: 3mg/kg; mammal oral LD50: 6340mg/kg;

Ecological data

None

Molecular structure data

1. Molar refractive index: 108.82

2. Molar volume (cm³/mol): 320.3

3. Isotonic specific volume (90.2K): 846.3

4. Surface tension (dyne/cm): 48.7

5. Polarizability (10-24cm3): 43.14

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 7.4

2. Number of hydrogen bond donors: 2

3. Number of hydrogen bond acceptors: 3

4. Number of rotatable chemical bonds: 4

5. Number of tautomers: 5

6. Topological molecule polar surface area 65.8

7. Number of heavy atoms: 25

8. Surface charge: 0

9. Complexity: 396

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

None

Storage method

None

Synthesis method

None

Purpose

None

3,4-Dimethoxybenzoic acid

Structural formula

Business number	025Q
Molecular formula	C9H10O4
Molecular weight	182.17
label	3,4-Dimethoxybenzoic acid, veratrid acid, 3,4-dimethoxyformic acid, 3,4-Dimethoxybenzoic acid, 3,4-dimethoxybenzoic acid, veratrumenoic acid, 3,4-Dimethylprotocatechuic acid

Numbering system

CAS number:93-07-2

MDL number:MFCD00002500

EINECS number:202-215-7

RTECS number:DG8598750

BRN number:518285

PubChem number:24893253

Physical property data

1. Character:Acicular or prismatic crystals. Odorless. Can sublimate (rhombus crystal)

2. Density (g/mL,25/4℃)： Undetermined

3. Relative vapor density (g/mL,AIR=1): Undetermined

4. Melting point (ºC): 180～181℃ (anhydrous).

5. Boiling point (ºC,Normal pressure):272

6. Boiling point (ºC,5.2kPa): Undetermined

7. Refractive index: undetermined

8. Flashpoint (ºC): Undetermined

9. Specific optical rotation (º): Undetermined

10. Autoignition point or ignition temperature (ºC): Undetermined

11. Vapor pressure (kPa,25ºC): Undetermined

12. Saturated vapor pressure (kPa,60ºC): Undetermined

13. Heat of combustion (KJ/mol): Undetermined

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16. Oil and water (octanol/Log value of partition coefficient (water): undetermined

17. Explosion limit (%,V/V): Undetermined

18. Lower explosion limit (%,V/V): Undetermined

19. Solubility: Soluble in ether, benzene and carbon disulfide, slightly soluble in ethanol, almost insoluble in water.

Toxicological data

None

Ecological data

None

Molecular structure data

1. Molar refractive index: 46.53

2. Molar volume (m³/mol):149.9

3. isotonic specific volume (90.2K):382.7

4. Surface Tension (dyne/cm):42.4

5. Polarizability（10^-24cm³):18.44

Compute chemical data

1 , Reference value for hydrophobic parameter calculation (XlogP): 1.6

2 , Number of hydrogen bond donors: 1

3 , Number of hydrogen bond acceptors: 4

4 , Number of rotatable chemical bonds: 3

5 , Number of tautomers:

6、 Topological molecular polar surface area ( TPSA): 55.8

7 , Number of heavy atoms: 13

8 , Surface charge: 0

9 , Complexity: 181

10 , Isotope atomic number: 0

11 , Determine the number of atomic stereocenters: 0

12 , Uncertain number of atomic stereocenters: 0

13 , Determine the number of stereocenters of chemical bonds: 0

14 , Uncertain number of chemical bond stereocenters: 0

15 , Number of covalent bond units: 1

Properties and stability

None

Storage method

This product should be sealed and stored in a cool, dry place away from light.

Synthesis method

None

Purpose

For organic synthesis.

N-methylpyrrole

Structural formula

Business number	02BB
Molecular formula	C5H7N
Molecular weight	81.12
label	1-methylpyrrole, 1-Methylpyrrol

Numbering system

CAS number:96-54-8

MDL number:MFCD00005345

EINECS number:202-513-7

RTECS number:UX9640000

BRN number:104181

PubChem number:24902047

Physical property data

1. Properties: liquid.

2. Density (g/mL, 20℃): 0.914

3. Relative vapor density (g/mL, air=1): 2.8

4. Melting point (ºC): −57

5. Boiling point (ºC, normal pressure): 112-113

6. Boiling point (ºC, kPa): Undetermined

7. Refractive index: 1.489

8. Flash point (ºC): 15

9. Specific rotation (º): Undetermined

10. Autoignition point or ignition temperature (ºC): Undetermined

11. Vapor pressure (mmHg, 20.2ºC): 15

12. Saturated vapor pressure (kPa, ºC ): Undetermined

13. Heat of combustion (KJ/mol): Undetermined

14. Critical temperature (ºC): Undetermined

15. Critical Pressure (KPa): Undetermined

16. Log value of oil-water (octanol/water) distribution coefficient: Undetermined

17. Explosion upper limit (%, V/V): Undetermined

18. Lower explosion limit (%, V/V): Undetermined

19. Solubility: Undetermined

Toxicological data

Mutagenicity: DNA repair test: Bacillus subtilis, 40600μg/disk;

Ecological data

This substance is slightly hazardous to water.

Molecular structure data

1. Molar refractive index: 26.80

2. Molar volume (cm³/mol): 93.7

3. Isotonic specific volume (90.2K ): 219.1

4. Surface tension (dyne/cm): 29.8

5. Polarizability (10-24cm3): 10.62

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): None

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 0

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: none

6. Topological molecule polar surface area 4.9

7. Number of heavy atoms: 6

8. Surface charge: 0

9. Complexity: 37.2

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

Avoid contact with oxides.

Storage method

Store in a cool, ventilated warehouse. Keep away from fire, heat sources and anti-static. Keep container tightly sealed. should be kept away from oxidizer, do not store together. Equipped with the appropriate variety and quantity of fire equipment. Suitable materials should be available in the storage area to contain spills.

Synthesis method

None

Purpose

It can be used as raw material for organic synthesis and widely used as pharmaceutical intermediates and organic solvents. The intermediate of Tonidine can also be used as dye stabilizer and preservative.

2-amino-4,6-dihydroxypyrimidine

Structural formula

Business number	0176
Molecular formula	C4H5N3O2
Molecular weight	127
label	2-Amino-4,6-pyrimidinediol

Numbering system

CAS number:56-09-7

MDL number:MFCD00006094

EINECS number:200-256-5

RTECS number:UW7361000

BRN number:510297

PubChem number:24890936

Physical property data

1. Properties: White amorphous powder

2. Density (g/mL, 25/4℃): Undetermined

3. Relative vapor density (g/mL, air=1): Not determined

4. Melting point (decomposition, ºC): 330

5. Boiling point (ºC, normal pressure): Not determined Determined

6. Boiling point (ºC, 5.2kPa): Not determined

7. Refractive index: Not determined

8. Flash point (ºC): Not determined Determined

9. Specific rotation (º): Undetermined

10. Autoignition point or ignition temperature (ºC): Undetermined

11. Vapor Pressure (kPa, 25ºC): Undetermined

12. Saturated vapor pressure (kPa, 60ºC): Undetermined

13. Heat of combustion (KJ/mol): Undetermined

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16. Oil-water (octanol/water) partition coefficient Logarithmic value of p>

19. Solubility: Insoluble in water, insoluble in common organic solvents, soluble in alkaline aqueous solutions, absorbing water in humid air.

Toxicological data

Ecological data

None

Molecular structure data

1. Molar refractive index: 30.43

2. Molar volume (cm³/mol): 75.0

3. Isotonic specific volume (90.2K ): 251.4

4. Surface tension (dyne/cm): 126.1

5. Polarizability (10^-24cm³): 12.06

Compute chemical data

1. Hydrophobic parameter calculation reference value (XlogP): -1.4

2. Number of hydrogen bond donors: 3

3. Number of hydrogen bond acceptors: 4

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: 5

6. Topological molecular polar surface area (TPSA): 87.7

7. Number of heavy atoms: 9

8. Surface charge: 0

9. Complexity: 206

10. Isotopic atoms Number��: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine chemical bonds Number of stereocenters: 0

14. Number of stereocenters of uncertain chemical bonds: 0

15. Number of covalent bond units: 1

Properties and stability

None

Storage method

Stored sealed and protected from light.

Synthesis method

The preparation method is to add sodium ethoxide and diethyl malonate into the reaction kettle, then add guanidine nitrate, stir, and heat to reflux for 7 hours, cool to room temperature and discharge, the filtrate is distilled to recover absolute ethanol, and filtered The cake is then put into the water washing kettle, stirred with water, and heated to 80°C. After it is completely dissolved, slowly add concentrated hydrochloric acid, adjust the pH value to neutral, filter and discharge the material to obtain the finished product.

Purpose

2-Amino-4,6-dihydroxypyrimidine is an intermediate for the preparation of 2-amino-4,6-dimethoxypyrimidine, which can be used to produce sulfonylurea herbicides such as bensulfuron-methyl and pyridine. Cisulfuron-methyl, nicosulfuron-methyl, etc.

Used as an intermediate for the herbicides bensulfuron-methyl and pyrazosulfuron-methyl.

Important pharmaceutical intermediates.

Used for the synthesis of ADCP, ACMP, and ADMP.

cordycepin

Structural formula

Business number	01HA
Molecular formula	C10H13N5O3
Molecular weight	251.24
label	cordycepin, 3′-deoxyadenosine, Cordyceps products, cordycepin militaris, Cordyceps mycelium, 3-deoxyacylglycoside, 3′-Deoxyadenosine, 3′-Deoxy-D-adenosine, 9-Cordyceposidoadenine

Numbering system

CAS number:73-03-0

MDL number:MFCD00037998

EINECS number:200-791-4

RTECS number:AU7358610

BRN number:35194

PubChem number:24892611

Physical property data

1. Character:Needle crystal

2. Density (g/mL,25/4℃): Unsure

3. Relative vapor density (g/mL,AIR=1): Unsure

4. Melting point (ºC):225-226

5. Boiling point (ºC,Normal pressure): Uncertain

6. Boiling point (ºC, 5.2 kPa): Unsure

7. Refractive index:Not sure

8. Flash Point (ºC): Unsure

9. Specific rotation (º): [α]D20 －47°,[α]D27－42°
10. Autoignition point or ignition temperature (ºC): Unsure

11. Vapor pressure (kPa,25 ºC): Unsure

12. Saturated vapor pressure (kPa,60 ºC): Unsure

13. Heat of combustion (KJ/mol): Unsure

14. Critical temperature (ºC): Unsure

15. Critical pressure (KPa): Unsure

16. oil and water ( Octanol/water) Log value of partition coefficient: Uncertain

17. Explosion limit (%,V/V): Unsure

18. Lower explosion limit (%,V/V): Unsure

19. Solubility: soluble in water.

Toxicological data

Reproduction: mouse abdominal cavity TDLo：80 mg/kgSEX/DURATION : female 7 day(s) after conception;

Mutagenic:MicroorganismsMutation Testing System：25 mg/L; Non-mammalian liver mutation testing system：100 umol /L; Human fibroblastDNADamage detection system：500 umol/L ;

Ecological data

None

Molecular structure data

1. Molar refractive index:59.10

2. Moore Volume (m³/mol): 130.8

3. isotonic specific volume (90.2K):407.1

4. Surface Tension (dyne/cm):93.6

5. Polarizability（10^-24cm³): 23.43

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): None

2. Number of hydrogen bond donors: 3

3. Number of hydrogen bond acceptors: 7

4. Number of rotatable chemical bonds: 2

5. Number of tautomers: 3

6. Topological molecule polar surface area 119

7. Number of heavy atoms: 18

8. Surface charge: 0

9. Complexity: 307

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 3

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

None

Storage method

This product should be sealed in0Store dry and below ℃.

Synthesis method

[ Cordyceps militaris (L.)Link] can also be chemically synthesized or biosynthesized

Purpose

For biochemical research, inhibitors of ribonucleic acid synthesis.

2-Mercaptothiazoline

Structural formula

Business number	02BA
Molecular formula	C3H3NS2
Molecular weight	119.21
label	2-mercapto-2-thiazoline, 2-Thiazoline-2-thiol, 1,3-Thiazolidine-2-thione

Numbering system

CAS number:96-53-7

MDL number:MFCD00126013

EINECS number:202-512-1

RTECS number:XJ6122000

BRN number:106332

PubChem number:24897083

Physical property data

1. Properties: light brown or white solid with foul odor.

2. Density (g/mL, 20℃): Undetermined

3. Relative vapor density (g/mL, air=1): Undetermined

4. Melting point (ºC): 105-107

5. Boiling point (ºC, normal pressure): Undetermined

6. Boiling point (ºC, kPa): Undetermined

7. Refractive index: Undetermined

8. Flash point (ºC): Undetermined

9. Specific rotation (º): Undetermined

7. p>

10. Autoignition point or ignition temperature (ºC): Not determined

11. Vapor pressure (mmHg,ºC): Not determined

12. Saturated vapor pressure (kPa, ºC): Undetermined

13. Heat of combustion (KJ/mol): Undetermined

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16. Log value of oil-water (octanol/water) distribution coefficient: Undetermined

17. Explosion upper limit (%, V /V): Undetermined

18. Lower explosion limit (%, V/V): Undetermined

19. Solubility: Dissolved in CH₂ Cl₂ and most polar organic solvents. Usually used in CH₂Cl₂.

Toxicological data

1. Acute toxicity:

Rat oral LD50: 300mg/kg;

Rat peritoneal cavity LDL0: 500mg/kg;

Small Rat oral LDL0: 710mg/kg;

Mouse peritoneal cavity LD50: 200mg/kg;

Ecological data

This substance is slightly hazardous to water.

Molecular structure data

1. Molar refractive index: 30.90

2. Molar volume (cm³/mol): 84.7

3. Isotonic specific volume (90.2K ): 233.0

4. Surface tension (dyne/cm): 57.2

5. Polarizability (10-24cm3): 12.25

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 0.9

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 2

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: 2

6. Topological molecule polar surface area 69.4

7. Number of heavy atoms: 6

8. Surface charge: 0

9. Complexity: 71.2

10.Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine Number of stereocenters of chemical bonds: 0

14. Number of stereocenters of uncertain chemical bonds: 0

15. Number of covalent bond units: 1

Properties and stability

1. Avoid contact with oxides.

2. Stable to air and moisture. Since its derivatives display a variety of biological activities, handling and use in a fume hood is recommended.

Storage method

1. Store in a cool, ventilated warehouse. Keep away from fire and heat sources. Keep container tightly sealed. should be kept away from oxidizer, do not store together. Equipped with the appropriate variety and quantity of fire equipment. Suitable materials should be available in the storage area to contain spills.

Synthesis method

Prepared by aminoethyl sulfate and carbon disulfide under base catalysis^[1].

Purpose

1. Used as acid bright copper plating additive and pharmaceutical intermediate.

2. The role of 1,3-thiazolidine-2-thione in organic synthesis is mainly expressed through the amide derivatives generated by its reaction with carboxylic acid or acid halide. When 1,3-thiazolidine-2-thione generates amide derivatives, the reactivity of the acyl group is activated. For example: amides can be selectively reduced by DIBAL-H to produce the corresponding aldehydes, or reduced by NaBH₄ in the presence of other ester groups or amides to produce the corresponding alcohols^[2]. But these functions have been covered by other reaction reagents and conditions. Currently, 1,3-thiazolidine-2-thioneamide derivatives are mainly used as selective acylating reagents for amino and hydroxyl groups.

1,3-thiazolidine-2-thione and carboxylic acid can form amides in the presence of the condensation reagent DCC, or can also form amides with acid halides in the presence of triethylamine and DMAP. The generated amide derivatives and amino compounds can be left at room temperature under neutral conditions or heated together to make 1,3-thiazolidine-2-thione leave and generate new amides. This reaction is also often used in the reaction of macrocyclic compounds, generally giving very satisfactory yields ^[3]. If there are different functional groups, it also shows a high degree of chemical selectivity (Formula 1~Formula 3)^[4,5].

1,3-thiazolidine- The corresponding ester ^[6~8] can be easily obtained by co-heating 2-thione amide derivatives with alcohol. A high degree of regioselectivity can be achieved using this method when different alcohols are present simultaneously. The selectivity is determined on the one hand by the steric hindrance of the acyl segment in the amide derivative, with tert-pentanoyl giving the best results. On the other hand, it depends on the type of hydroxyl group, and the order of activity is primary alcohol > secondary alcohol > phenol (Formula 4, Formula 5) ^[7,8].