benatidine hydrochloride

admin — Thu, 30 May 2024 09:39:28 +0000

Structural formula

Business number	018K
Molecular formula	C20H26ClNO3
Molecular weight	363.88
label	2-(Diethylamino)ethyl Benzilate Hydrochloride, Benzilic Acid 2-(Diethylamino)ethyl Ester Hydrochloride

Numbering system

CAS number:57-37-4

MDL number:MFCD00012624

EINECS number:200-324-4

RTECS number:DD2800000

BRN number:None

PubChem number:24891970

Physical property data

1. Appearance: White or almost white crystalline powder. Odorless, slightly bitter taste.

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

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

4. Melting point (ºC):177-181

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

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

7. Refractive Index: Undetermined

8. Flashpoint (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. Burning Heat (KJ/mol): Undetermined

14. Critical temperature (ºC ): Undetermined

15. Critical Pressure (KPa): Undetermined

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

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

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

19. Solubility:25℃100mlThis product can be dissolved in water14.9g, almost insoluble in ether.

Toxicological data

1, acute toxicity: human oral TDLo: 14ug/kg; rat oral LD50: 184mg/kg; rat intraperitoneal LD50: 100mg/kg; mouse oral LD50: .160mg/kg;
Mouse abdominal cavity LD50: 76mg/kg; Mouse subcutaneous LD50: 250mg/kg; Mouse intravenous LD50: 14300ug /kg; mouse intradermal LD50: 350mg/kg; rabbit intraperitoneal LD50：100mg/kg;
Rabbit vein LD50: 15mg/kg; Guinea pig abdominal cavity LD50：100mg/kg
2, reproductive toxicity: male rats subcutaneously TDLo: 500ug/kg, 1 days before mating

Ecological data

None

Molecular structure data

1. Molar refractive index: 94.60

2. Molar volume (m³/mol）：293.4

3. isotonic specific volume (90.2K):755.8

4. Surface Tension (dyne/cm):43.9

5. Polarizability(10^-24cm³): 37.50

Compute chemical data

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

2. Number of hydrogen bond donors: 2

3. Number of hydrogen bond acceptors: 4

4. Number of rotatable chemical bonds: 9

5. Number of tautomers: none

6. Topological molecule polar surface area 49.8

7. Number of heavy atoms: 25

8. Surface charge: 0

9. Complexity: 351

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: 2

Properties and stability

None

Storage method

This product should be sealed, dry and protected from light.

Synthesis method

Composed of diphenyl glycolic acid and1-Chlorine– 2Diethylaminoethane is obtained by reacting toluene, diphenyl glycolic acid and 1-Chlorine-2-Diethylaminoethane is heated and refluxed in the reaction pot3h, cool and crystallize, and the crude product obtained by filtration is refined and this product is obtained.

Purpose

Anticholinergic drugs.

benatidine hydrochloride – Amine Catalysts