PU Technology – Page 81

Imipramine

Structural formula

Business number	013S
Molecular formula	C19H24N2
Molecular weight	280.41
label	Mipramine, 10,11-Dihydro-5-(3-(dimethylamino)propyl)-5H-dibenz[b,f]azepine

Numbering system

CAS number:50-49-7

MDL number:None

EINECS number:200-042-1

RTECS number:None

BRN number:None

PubChem ID:None

Physical property data

1. Properties: Its hydrochloride is commonly used. It is a white crystalline powder

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

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

4. Melting point (ºC): Undetermined

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

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

7. Refractive index: Not determined

8. Flash point (ºC): Not determined

9. Specific rotation ( º): Not determined

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

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

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

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

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

19. Solubility: Easily soluble In water, it gradually turns yellow-red when exposed to water

Toxicological data

None

Ecological data

None

Molecular structure data

1. Molar refractive index: 88.92

2. Molar volume (cm³/mol): 269.2

3. Isotonic specific volume (90.2K ): 677.5

4. Surface tension (dyne/cm): 40.1

5. Polarizability (10-24cm3): 35.25

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: 2

4. Number of rotatable chemical bonds: 4

5. Number of tautomers: none

6. Topological molecule polar surface area 6.5

7. Number of heavy atoms: 21

8. Surface charge: 0

9. Complexity: 291

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. TotalNumber of key units: 1

Properties and stability

None

Storage method

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

Synthesis method

It is produced by condensing and reducing o-nitrotoluene to obtain 2,2′-aminobibenzyl and condensing with 1-chloro-3-dimethylaminopropane to form a salt.

Purpose

It has a strong antidepressant effect, but its stimulating effect is not obvious and its sedative effect is weak. It is almost ineffective or has poor curative effect on the depressive state associated with schizophrenia. It can also be used for enuresis in children.

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uric acid

Structural formula

Business number	01FW
Molecular formula	C5H4N4O3
Molecular weight	168.11
label	7,9-dihydro-2,6,8(3H)trione-1H-purine, 2,6,8,-trihydroxyurine heterocycle, purine trioxide, 2,6,8-Purinetrione, 2,6,8-Trihydroxypurine, 8-Hydroxyxanthine, 2,6,8-Trioxopurine, Reagents for determination of uricase and tungstate

Numbering system

CAS number:69-93-2

MDL number:MFCD00005712

EINECS number:200-720-7

RTECS number:YU7050080

BRN number:156158

PubChem number:24900634

Physical property data

1. Properties: white crystal, odorless. 2. Density (g/mL, 25/4℃): 1.9

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

4. Melting point (ºC):> 300

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

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

7. Refractive index : Uncertain

8. Flash point (ºC): Uncertain

9. Specific rotation (º): Uncertain

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

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

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

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

14. Critical temperature (ºC): Uncertain

15. Critical pressure (KPa): Uncertain Determine

16. The logarithmic value of the oil-water (octanol/water) partition coefficient: Uncertain

17. The upper limit of explosion (%, V/V): Uncertain

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

19. Solubility: Soluble in hot concentrated sulfuric acid, glycerol, alkali solution, sodium acetate and sodium phosphate solutions. Hardly soluble in water, insoluble in alcohol and ether.

Toxicological data

Breeding: rat oral TDLo: 5040 mg/kgSex/duration: male 4 week(s) pre-mating; mutagenicity: human lymphocyte Mutation test systems – not otherwise specifiedTest system: 10 mmol/L;

Ecological data

General remarks

Water hazard level 1 (German regulations) (self-assessment via list) This substance is slightly hazardous to water.

Do not allow undiluted or large quantities of product to come into contact with groundwater, waterways or sewage systems.

Do not discharge materials into the surrounding environment without government permission.

Molecular structure data

None

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): -1.9

2. Number of hydrogen bond donors: 4

3. Number of hydrogen bond acceptors: 3

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: 43

6. Topological molecule polar surface area 99.3

7. Number of heavy atoms: 12

8. Surface charge: 0

9. Complexity: 332

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

Heated to above 400℃, it decomposes into hydrocyanic acid without melting, so it cannot be subjected to strong heat.

Storage method

Packed tightly in brown wide-mouth glass bottles. Store in a cool and dry place

Synthesis method

1. Suspend dry chicken manure in 24 times the amount of water, add an appropriate amount of calcium hydroxide and let it stand. After the precipitation is complete, separate the supernatant, add water to the precipitation, adjust the pH value to 3 with nitric acid, and let it stand until the precipitation is complete. Separate the supernatant, resuspend the precipitate in water, adjust the pH value to 12-12.5 with calcium hydroxide, adjust the pH value of the filtrate to 3 with nitric acid after filtration, and filter and dry the precipitate to obtain crude uric acid.

Purpose

1. Reagents that can be used to measure uricase and tungstate. Uric acid and its derivatives have no side effects on the skin and are used in cosmetics for various conditioning functions. It has significant moisturizing properties, can treat skin dysfunction, has antioxidant properties, can delay skin aging and prevent skin cancer.

2. It can treat excessive dandruff. Adding 0.001% to hair care products can effectively inhibit dandruff.

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Amitriptyline

Structural formula

Business number	013R
Molecular formula	C20H23N
Molecular weight	277.14
label	3-(10,11-dihydro-5H-dibenzo[a,d]cycloheptene-5-ylidene)-N,N-dimethyl-1-propylamine, Amitriptyline hydrochloride, Amitriptyline, 3-(10,11-Dihydro-5H-dibenzo[a,d]cyclohepten-5-ylidene)-N,N-dimethyl-1-propanamine

Numbering system

CAS number:50-48-6

MDL number:None

EINECS number:200-041-6

RTECS number:None

BRN number:None

PubChem ID:None

Physical property data

1. Properties: Uncertain

2. Density (g/mL, 25/4℃): Uncertain

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

4. Melting point (ºC): 196-197°C

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

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

7. Refractive index: Uncertain

8. Flash point (ºC): Uncertain

9. Specific optical rotation (º): Uncertain

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. Log value of oil-water (octanol/water) partition coefficient: Uncertain OK

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

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

19. Solubility: water solubility 9.7 mg/mL

Toxicological data

None

Ecological data

None

Molecular structure data

1. Molar refractive index: 88.7

2. Molar volume (cm³/mol): 262.7

3. Isotonic specific volume (90.2K ): 684.4

4. Surface tension (dyne/cm): 47.3

5. Polarizability (10-24cm3): 35.16

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: 1

4. Number of rotatable chemical bonds: 3

5. Number of tautomers: none

6. Topological molecule polar surface area 3.2

7. Number of heavy atoms: 21

8. Surface charge: 0

9. Complexity: 331

10. Number of isotope atoms: 0

11. Determine the atomic stereocenterQuantity: 0

12. Uncertain number of atomic stereocenters: 0

13. Determined number of chemical bond stereocenters: 0

14. No Determine the number of stereocenters of chemical bonds: 0

15. The number of covalent bond units: 1

Properties and stability

None

Storage method

None

Synthesis method

None

Purpose

None

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Desipramine

Structural formula

Business number	013Q
Molecular formula	C18H22N2
Molecular weight	266.38
label	Normipramine, 3-(10,11-dihydro-5H-dibenzo[b,f]azepine-5-yl)-N-methylpropan-1-amine, 3-(10,11-Dihydro-5H-dibenzo[b,f]azepin-5-yl)-N-methylpropan-1-amine

Numbering system

CAS number:50-47-5

MDL number:None

EINECS number:200-040-0

RTECS number:None

BRN number:None

PubChem ID:None

Physical property data

1. Characteristics: white crystalline powder

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

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

4. Melting point (ºC): Undetermined

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

6. Boiling point (ºC, 2.67 Pa):172～ 174

7. Refractive index:Undetermined

8. Flash point (ºC): Undetermined

9. Specific optical rotation (º ): Undetermined

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

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

12. Saturated vapor pressure (kPa,60 ºC): 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 the partition coefficient of water:3.7

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

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

19. Solubility:Undetermined

Toxicological data

None

Ecological data

None

Molecular structure data

None

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: 4

5. Number of tautomers: none

6. Topological molecule polar surface area 15.3

7. Number of heavy atoms: 20

8. Surface charge: 0

9. Complexity: 267

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

This product should be sealed and stored in a cool place.

Synthesis method

By dibenzo It is prepared from azepine as raw material.

Purpose

for antidepressants , which blocks oxamine neurotransmitters such as norepinephrine or5- The role of serotonin recycling. Used to treat various forms of depression.

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2,3-Dichlorobenzoic acid

Structural formula

Business number	013P
Molecular formula	C7H4Cl2O2
Molecular weight	191.01
label	Cl2C6H3CO2H

Numbering system

CAS number:50-45-3

MDL number:MFCD00002413

EINECS number:200-039-5

RTECS number:DG6475000

BRN number:1946217

PubChem number:24853491

Physical property data

1. Character: white crystal

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

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

4. Melting point (ºC): 168.3 °C (lit.)

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

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

7. Refractive index: Not determined

8. Flash point (ºC): Not determined

9. Specific rotation (º): Undetermined

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

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

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

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

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

19. Solubility: Slightly soluble in water

Toxicological data

1. Acute toxicity: mouse subcutaneous LD50: 900mg/kg

Ecological data

None

Molecular structure data

1. Molar refractive index: 42.97

2. Molar volume (cm³/mol): 125.8

3. Isotonic specific volume (90.2K ): 341.1

4. Surface tension (dyne/cm): 53.9

5. Polarizability (10-24cm3): 17.03

Compute chemical data

1. Hydrophobic parameter calculation reference value (XlogP): 2.7

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 2

4. Number of rotatable chemical bonds: 1

5. Number of tautomers:

6. Topological molecular polar surface area (TPSA): 37.3

7. Number of heavy atoms: 11

8. Surface charge: 0

9. Complexity: 161

10. Number of isotope atoms: 0

11. The number of determined atomic stereocenters: 0

12. The number of uncertain atomic stereocenters: 0

13.��The number of definite chemical bond stereocenters: 0

14. The number of uncertain chemical bond stereocenters: 0

15. The number of covalent bond units: 1

Properties and stability

None

Storage method

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

Synthesis method

Use 2,3-dichloroaniline through diazotization and Malvais reaction to obtain 2,3-dichlorobenzaldehyde, and then oxidize it with potassium permanganate to obtain 2,3-dichlorobenzoic acid. Total yield 45%

Purpose

2,3-Dichlorobenzoic acid is an important intermediate in the synthesis of the specific anti-epileptic drug lamotrigine and other drugs for the treatment of central nervous disorders

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2,4,6-Trichlorobenzoic acid

Structural formula

Business number	013N
Molecular formula	C7H3O2Cl3
Molecular weight	225.46
label	Trysben(TM), Cl3C6H2CO2H

Numbering system

CAS number:50-43-1

MDL number:MFCD00060699

EINECS number:None

RTECS number:DH8050000

BRN number:1874127

PubChem number:24861240

Physical property data

1. Character: white crystal

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

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

4. Melting point (ºC): 160-164 °C (lit.)

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

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

7. Refractive index: Not determined

8. Flash point (ºC): Not determined

9. Specific optical rotation (º): Undetermined

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

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

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

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

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

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

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

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

19. Solubility: Undetermined

Toxicological data

1. Acute toxicity: mouse subcutaneous LD50: 1200mg/kg

Ecological data

None

Molecular structure data

1. Molar refractive index: 47.86

2. Molar volume (cm³/mol): 137.8

3. Isotonic specific volume (90.2K ): 377.0

4. Surface tension (dyne/cm): 56.0

5. Polarizability (10-24cm3): 18.97

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: 1

5. Number of tautomers: none

6. Topological molecule polar surface area 37.3

7. Number of heavy atoms: 12

8. Surface charge: 0

9. Complexity: 174

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

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

Synthesis method

1-Alkylcarbonyl-2,4,6-trichlorobenzene is prepared by Fuckers acylation of 1,3,5-trichlorobenzene; the 1-alkylcarbonyl-2,4,6 -The oxidation reaction of trichlorobenzene produces 2,4,6-trichlorobenzoate; and the acidification reaction of the produced 2,4,6-trichlorobenzoate produces 2,4,6- Trichlorobenzoic acid.

Purpose

Used in the synthesis of medicines, insecticides, and fungicides

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xanthine

Structural formula

Business number	01FV
Molecular formula	C5H4N4O2
Molecular weight	152.11
label	3,7-dihydro-1H-purine-2,6-dione, yellow urine ring, xanthine, 2,6-purine dioxide, Haishengtin, yellow flower color essence, 2,6-Dihydroxypurine, 2,6-Dioxopurine, 2,6-Dioxo-1,2,3,6-tetrahydropurine

Numbering system

CAS number:69-89-6

MDL number:MFCD00078453

EINECS number:200-718-6

RTECS number:ZD7700000

BRN number:8733

PubChem number:24902122

Physical property data

1. Characteristics: White scaly or flaky crystals. 2. Density (g/mL, 25/4℃): Uncertain

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

4. Melting point (ºC): 300

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

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

7. Refractive index : Uncertain

8. Flash point (ºC): Uncertain

9. Specific rotation (º): Uncertain

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

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

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

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

14. Critical temperature (ºC): Uncertain

15. Critical pressure (KPa): Uncertain Determine

16. The logarithmic value of the oil-water (octanol/water) partition coefficient: Uncertain

17. The upper limit of explosion (%, V/V): Uncertain

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

19. Solubility: This product is soluble in sodium hydroxide solution, ammonia and acidic solution, slightly soluble in water and ethanol , insoluble in organic solvents

Toxicological data

Acute toxicity: mouse oral LD: >3333 mg/kg; mouse intraperitoneal LD50: 500 mg/kg; tumorigenicity: rat subcutaneous injection of TDLo: 3600 mg/kg/18W-I; mouse implantation TDLo: 80 mg/kg; mutagenicity: changes in mouse lymphocytes in mammalian body wall cells test system: 262 umol/L;

Ecological data

None

Molecular structure data

1. Molar refractive index: 33.29

2. Molar volume (cm³/mol): 92.8

3. Isotonic specific volume (90.2K): 276.2

4. Surface tension (dyne/cm): 78.2

5. Polarizability (10-24cm3): 13.20

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: 0

5. Number of tautomers: 26

6. Topological molecule polar surface area 86.9

7. Number of heavy atoms: 11

8. Surface charge: 0

9. Complexity: 217

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

This product should be kept sealed, cool and dry.

Synthesis method

It is obtained by reacting 4-amino-5-formamidocarbazide and formamide at 180-185℃.

Purpose

It is used in biochemical research and organic synthesis, and is an intermediate of the drug theobromine.

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Clomiphene Citrate

Structural formula

Business number	013M
Molecular formula	C32H36ClNO8
Molecular weight	598.09
label	1-Chloro-2-[p-(2,-diethylaminoethoxy)phenyl]-1,2-diphenylethyl citrate, Clomiphene citrate, clomiphene, chlorostilbene, Chlorostilamine citrate, Shujingol, Clomiphene dihydrocitrate, N,N-diethyl-2-[4-(1,2-diphenyl-2-chlorovinyl)phenoxy]ethylamine citrate, 2-(4-[2-Chloro-1,2-diphenylethenyl]phenoxy)-N,N-diethylethanamine, C26H28ClNO·C6H8O7

Numbering system

CAS number:50-41-9

MDL number:MFCD00058322

EINECS number:200-035-3

RTECS number:YE0875000

BRN number:None

PubChem number:24892851

Physical property data

1. Character:White or milky white crystalline powder

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

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

4. Melting point (ºC):116.5-118°C

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

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

7. Refractive index:Undetermined

8. Flash point (ºC): Undetermined

9. Specific optical rotation (º ): Undetermined

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

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

12. Saturated vapor pressure (kPa ,60 ºC): 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:Slightly soluble in ethanol, chloroform, water, but not soluble in ether.

Toxicological data

None

Ecological data

None

Molecular structure data

None

Compute chemical data

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

2. Number of hydrogen bond donors: 4

3. Number of hydrogen bond acceptors: 9

4. Number of rotatable chemical bonds: 14

5. Number of tautomers:

6. Topological molecular polar surface area (TPSA):145

7. Number of heavy atoms: 42

8. Surface charge: 0

9. Complexity: 708

10 , Isotope atomic number: 0

11. Determine the number of atomic stereocenters: 0

12. The number of uncertain atomic stereocenters: 0

13. Determine the number of stereocenters of chemical bonds: 1

14. Uncertain number of chemical bond stereocenters: 0

15. Number of covalent bond units: 2

Properties and stability

None

Storage method

Sealed in4℃Save in a dry place and away from light.

Synthesis method

4-Hydroxybenzophenone and diethylaminoethyl chloride hydrochloride The salt is etherified to obtain p-diethylaminooxybenzophenone. After addition, hydrolysis, elimination, and chlorination, chlorostilbene amine is produced.[（911-45-5]), and finally use citric acid to form a salt to obtain the product.

Purpose

This product is an anti-estrogen (fertility inducer), used in gynecological diseases such as functional uterine bleeding, polycystic ovaries, menstrual disorders and drug-induced amenorrhea.

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carbamoyl

Structural formula

Business number	01FU
Molecular formula	C10H12N4O3
Molecular weight	236.23
label	Anluoxue, adrenochrome semicarbazone, carrosalonate, Kabaklo, Racemic-1-methyl-hydroxy-5,6-ketomethylhydroindole monosemicarbazone, adrenocarbazone

Numbering system

CAS number:69-81-8

MDL number:MFCD00059705

EINECS number:200-717-0

RTECS number:NM1925500

BRN number:None

PubChem number:24891027

Physical property data

1. Properties: orange-red crystals or crystalline powder.

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

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

4. Melting point (ºC): 220℃ (decomposition)

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

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

7. Refractive index: Not determined

8. Flash point (ºC): Not 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. 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: Slightly soluble in water and ethanol , insoluble in ether and chloroform. Its salicylic acid sodium salt ([1305-01-9]) is an orange-red powder with a melting point of 196-197.5°C (decomposition). Its solubility in water is 0.61 mg/ml at 25°C. It is insoluble in ether, chloroform, and 10% aqueous solution. The pH value is 6.7-7.3.

Toxicological data

Acute toxicity: Rat oral LD50: >17280 ug/kg; Rat intraperitoneal LD50: 1276 mg/kg; Rat subcutaneous injection LD50: >12500 mg/kg; Mouse oral LD50: >35832 mg/kg; Mouse intraperitoneal LD50: 2413 mg/kg; Mouse subcutaneous injection LD50: >10 mg/kg;

Ecological data

None

Molecular structure data

1. Molar refractive index: 57.88

2. Molar volume (cm³/mol): 144.5

3. Isotonic specific volume (90.2K): 421.1

4. Surface tension (dyne/cm): 71.9

5. Polarizability (10-24cm3): 22.94

Compute chemical data

1. Hydrophobic parameter calculation reference value (XlogP): -1.6

2. Number of hydrogen bond donors: 3

3. Number of hydrogen bond acceptors: 5

4. Number of rotatable chemical bonds: 1

5. Number of tautomers: 7

6. Topological molecular polar surface area (TPSA): 108

7. Number of heavy atoms: 17

8. Surface charge: 0

9. Complexity: 478

10. Isotopic atoms Quantity: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 1

13. Determine the chemical bond structure Number of stereocenters: 1

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

None

Storage method

Seal and store in a dry place below 0℃.

Synthesis method

Adrenaline hydrochloride is obtained by oxidation, cyclization and condensation.

Purpose

Hemostatic drugs. Used for persistent purpura, hereditary telangiectasia and prevention of bleeding in the lungs, kidneys, intestines, brain and uterus.

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5,5′-dithio-bis(nitrobenzoic acid)

Structural formula

Business number	01FT
Molecular formula	C14H8N2O8S2
Molecular weight	396.35
label	5,5’dithiobis(2-nitrobenzoic acid), 6,6′-dinitro-3,3′-dithiobenzoic acid, 3-Carboxy-4-nitrophenyl disulfide, 6,6′-Dinitro-3,3′-dithiodibenzoic acid, Bis(3-carboxy-4-nitrophenyl)disulfide, DTNB, Ellman’s Reagent, [-SC6H3(NO2)CO2H]2, Enzymes·Proteins·Peptides

Numbering system

CAS number:69-78-3

MDL number:MFCD00007140

EINECS number:200-714-4

RTECS number:DG9650000

BRN number:1896821

PubChem number:24894189

Physical property data

1. Character:Off-white or yellow powder.
2. Density (g/mL,25/4℃): Unsure

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

4. Melting point (ºC):240-245 (dec.)(lit.)

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

6. Boiling point (ºC, 5.2kPa): Unsure

7. Refractive index:Not sure

8. Flash point (ºC): Unsure

9. Specific optical rotation (º): Unsure

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

11. Vapor pressure (kPa,25ºC): Unsure

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

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

14. Critical temperature (ºC): Unsure

15. Critical pressure (KPa): Unsure

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

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

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

19. Solubility: Slightly soluble in acetic acid and water .

Toxicological data

Acute toxicity: mouse abdominal LD50: 2080 mg/kg;

Ecological data

None

Molecular structure data

None

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 2.7

2. Number of hydrogen bond donors: 2

3. Number of hydrogen bond acceptors: 10

4. Number of rotatable chemical bonds: 5

5. Number of tautomers: none

6. Topological molecule polar surface area 217

7. Number of heavy atoms: 26

8. Surface charge: 0

9. Complexity: 528

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

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

Synthesis method

None

Purpose

For biochemical research. Determination of thiol groups. Monitoring of organophosphorus pesticide poisoning (cholinesterase assay)

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