benatidine hydrochloride

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.