Pu catalyst – Page 48

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].

2,4-diamino-6-hydroxypyrimidine

Structural formula

Business number	0175
Molecular formula	C4H6N4O
Molecular weight	126.12
label	2,4-Diamino-6-hydroxypyrimidine, 2,6-Diamino-4-pyrimidinol, 2,6-Diamino-4-pyrimidinone, Heterocyclic compounds

Numbering system

CAS number:56-06-4

MDL number:MFCD00149408

EINECS number:200-254-4

RTECS number:None

BRN number:125006

PubChem number:24278824

Physical property data

1. Properties: Yellow needle-like crystals

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

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

4. Melting point (ºC): 260~270

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

19. Solubility: Not determined

Toxicological data

None

Ecological data

None

Molecular structure data

1. Molar refractive index: 32.78

2. Molar volume (cm³/mol): 78.8

3. Isotonic specific volume (90.2K ): 262.2

4. Surface tension (dyne/cm): 122.2

5. Polarizability (10^-24cm³): 12.99

Compute chemical data

1. Hydrophobic parameter calculation reference value (XlogP): -1.8

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: 17

6. Topological molecular polar surface area (TPSA): 93.5

7. Number of heavy atoms: 9

8. Surface charge: 0

9. Complexity: 205

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. The number of uncertain atomic stereocenters: 0

13. The number of determined chemical bond stereocenters: 0

14. Uncertain chemical bond stereocenters Quantity: 0

15. Quantity of covalent bond units: 1

Properties and stability

Low toxicity. Operators should wear protective equipment to avoid contact with skin.

Storage method

This product should be sealed and stored away from light.

Plastic bag lined inside and woven bag packed outside. Store in a cool, ventilated, dry place, protected from sun and moisture, and away from fire and heat sources. When transporting, load and unload gently to avoid damage to the packaging.

Synthesis method

Heat and stir guanidine nitrate in sodium methoxide (or 50% NaOH) solution. After refluxing for half an hour, add methyl cyanoacetate dropwise and reflux for 2 hours. After the reaction is completed, heat and recover methanol. Heat water in the residue to dissolve it. When the temperature reaches 80°C, add acetic acid to adjust pH = 8 to precipitate product crystals. Cool to below 20°C, filter, wash and dry to obtain.

Purpose

For detection of nitrates and nitrites. Organic Synthesis. Pharmaceutical intermediates. It is used in the production of the drug Oncin-M, the antihypertensive drug Minadridine, and the anti-anemia drug folic acid.

N,N-diethyl-p-phenylenediamine

Structural formula

Business number	025P
Molecular formula	C10H16N2
Molecular weight	164.25
label	4-diethylaminoaniline, p-Amino-N,N-diethylaniline, Diethyl p-phenylenediamine, N,N-diethyl-1,4-phenylenediamine, p-Amino-N,N-diethylaniline, Diethyl-N,N-p-phenylenediamine, 4-(Diethylamino)aniline, 4-Diethylaminoaniline, N,N-diethyl-p-phenylendiamine, DPD, 4-(Diethylamino)aniline, p-Amino-N,N-diethylaniline, N,N-Diethyl-1,4-phenylenediamine, developer

Numbering system

CAS number:93-05-0

MDL number:MFCD00007861

EINECS number:202-214-1

RTECS number:SS9275000

BRN number:879361

PubChem number:24855816

Physical property data

1. Properties: Light yellow liquid, changes color when exposed to light or air.

2. Density (g/mL, 25/4℃): 0.988

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

4. Melting point (ºC): 23

5. Boiling point (ºC, normal pressure): 260-262

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

7. Refractive index: 1.571

8. Flash point (ºC): 139

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: Can be mixed with alcohol and ether, insoluble in water.

Toxicological data

None

Ecological data

None

Molecular structure data

1. Molar refractive index: 54.06

2. Molar volume (cm³/mol): 162.7

3. Isotonic specific volume (90.2K ): 414.7

4. Surface tension (dyne/cm): 42.1

5. Polarizability (10-24cm3): 21.43

Compute chemical data

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

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 2

4. Number of rotatable chemical bonds: 3

5. Number of tautomers: none

6. Topological molecule polar surface area 29.3

7. Number of heavy atoms: 12

8. Surface charge: 0

9. Complexity: 113

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

This product is toxic and may cause obvious allergic reactions on skin contact.

Storage method

1. This product is toxic. Toxic chemicals such as diethylaniline and sodium nitrite are used in the production process. Therefore, the equipment must be sealed and production personnel must wear protective gear when operating. Reactive materials should be prevented from direct contact with skin or inhalation of dust.

2. Packed in an iron drum lined with plastic bags and stored in a cool, dry place away from light. Store and transport according to regulations on toxic chemicals.

Synthesis method

Using N,N-diethylaniline as raw material, it is obtained through nitrosation, reduction and neutralization: the process is as follows: (1) Nitrosation: Add 150kg water, 35kg N,N-diethylaniline and 72kg to the kettle Hydrochloric acid, cool to 0°C. At 0-5°C, add 50% sodium nitrite solution (prepared to 100% 18.5kg). After adding, stir for half an hour and add 6kg of salt. Stir for 2h. Filter to obtain p-nitroso-N,N-diethylaniline. (2) Reduction and neutralization Add 150kg water and 11kg hydrochloric acid to the kettle. Stir, add 41kg of iron powder, cool to 15°C, and add nitrite at 20-25°C. After the addition is completed, add 5kg of iron powder and stir at 20-25°C for 3 hours. Add 7kg of sodium carbonate, stir for 15 minutes, and filter. The filter cake is washed with hot water. Add 50kg liquid alkali (30%) and 15kg salt to the filtrate and washing liquid, and let stand for layering. The upper material distillation kettle is distilled under reduced pressure at 120-150°C and a vacuum of 8kPa to collect the fractions to obtain p-amino-N,N-diethylaniline.

Purpose

Dye intermediates. Its hydrochloride and sulfate can be used as color photographic developers.

2-thiazolamine

Structural formula

Business number	02B9
Molecular formula	C3H4N2S
Molecular weight	100.14
label	2-Aminothiazol

Numbering system

CAS number:96-50-4

MDL number:MFCD00005325

EINECS number:202-511-6

RTECS number:XJ2100000

BRN number:105738

PubChem number:24846344

Physical property data

1. Properties: White to yellow crystals, gradually turning dark brown when exposed to air, easily sublimating.

2. Density (g/mL, 20℃): Undetermined

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

4. Melting point (ºC): 90

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

6. Boiling point (ºC, 1.46kPa): 140

7. Refractive index: Undetermined

8. Flash point (ºC): Undetermined

9. Specific rotation (º): Undetermined

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: Slightly soluble in cold water, ethanol, easily soluble in hot water, Dilute inorganic acid.

Toxicological data

1. Acute toxicity: rat oral LD50: 480mg/kg; rat intravenous LD50: 570mg/kg; mouse peritoneal cavity LD50: 200mg/kg; cat oral LD50: 120mg/kg; rabbit oral LD50: 370mg /kg; guinea pig oral LDL0: 120mg/kg; 2. Other multiple dose toxicity: rabbit oral TDLo: 4500 mg/kg/56D-I; rabbit inhalation TCLo: 200 mg/m3/7H/61D-I; guinea pig inhalation TCLo: 200 mg/m3/7H/30D-I; TCLo inhaled by guinea pigs: 25mg/m3/7H/62D-I; 3. Mutagenicity: Mutant microorganism test: Bacteria – Salmonella typhimurium, 3333μg/plate; Mutant microorganism test : Klebsiella pneumoniae, 1mmol/L; mutation test of microorganisms: mouse lymphocytes, 1214mg/L; mutation test in mammalian body: mouse lymphocytes, 557mg/L;

Ecological data

This substance is slightly hazardous to water.

Molecular structure data

1. Molar refractive index: 26.96

2. Molar volume (cm³/mol): 74.4

3. Isotonic specific volume (90.2K ): 210.4

4. Surface tension (dyne/cm): 63.9

5. Polarizability (10-24cm3): 10.68

Compute chemical data

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

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 3

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: 2

6. Topological molecule polar surface area 67.2

7. Number of heavy atoms: 6

8. Surface charge: 0

9. Complexity: 48.1

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 light. Avoid contact with strong oxidants, strong acids, acid chlorides, and acid anhydrides.

Storage method

Store in a cool, ventilated warehouse. Keep away from fire and heat sources. Keep container tightly sealed. They should be stored separately from oxidants, acids, and food chemicals, and avoid mixed storage. Equipped with the appropriate variety and quantity of fire equipment. Suitable materials should be available in the storage area to contain spills.

Synthesis method

It is obtained by the cyclization of thiourea and chloroacetaldehyde (or ethanol and chlorine, or α, β dichloroethyl ether). Add hot water, thiourea and α,β-dichloroethyl ether to the reactor. Reflux with stirring for 2h. Cool and add sodium hydroxide solution through the dropping funnel to make the solution alkaline and precipitate 2-aminothiazole crystals. Then add diethyl ether to dissolve. The ether layer was separated, washed with water, dried over anhydrous sodium sulfate, and the ether was evaporated to obtain crude product. Recrystallize with ethanol to obtain yellow crystals. The yield is 80% and the melting point is 90°C.

Purpose

Used to synthesize sulfathiazole and antithyroid drugs, and as an intermediate in organic synthesis.