Acetylcholine chloride Acetylcholine chloride

Structural formula

• Numbering system
• Physical property data
• Toxicological data
• Ecological data
• Molecular structure data
• Computing chemical data
• More
  • Properties and Stability
  • Storage method
  • Synthesis method
  • Purpose

Numbering system

CAS number:60-31-1

MDL number:MFCD00011698

EINECS number:200-468-8

RTECS number:FZ9800000

BRN number:3571875

PubChem number:24891113

Physical property data

1. Properties: Colorless crystals. Very hygroscopic. Sensitive to light.

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

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

4. Melting point (ºC): 149-152

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, ethanol and propylene glycol , soluble in chloroform and acetic acid, insoluble in ether.

Toxicological data

1. Acute toxicity: rat oral LD50: 2500mg/kg; rat subcutaneous LD50: 250mg/kg; rat intravenous LD50: 22mg/kg; mouse oral LD50: 3mg/kg; mouse abdominal LD50: 15300ug/ kg; mouse subcutaneous LD50: 170mg/kg; mouse intravenous LD50: 10mg/kg; guinea pig intravenous LD50: 7700uL/kg; frog parenteral LDLo: 200mg/kg; frog LDLo: 500mg/kg

Ecological data

None yet

Molecular structure data

None yet

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: 3

4. Number of rotatable chemical bonds: 4

5. Number of tautomers: none

6. Topological molecule polar surface area 26.3

7. Number of heavy atoms: 11

8. Surface charge: 0

9. Complexity: 115

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

1. Irritating to eyes, respiratory system and skin. Appropriate protective clothing should be worn for heavy use. When using, avoid inhaling the dust of this product and avoid contact with eyes and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical treatment.

Storage method

None yet

Synthesis method

It is made by reacting chloroethanol and trimethylamine aqueous solution as starting raw materials, then acylating with acetic anhydride, and finally refining.

Purpose

Used as a substrate for the determination of acetylcholinesterase; clinically used as a cholinergic drug.