Acetylcholine chloride Acetylcholine chloride
Structural formula
| Business number | 01B9 |
|---|---|
| Molecular formula | C7H16ClNO2 |
| Molecular weight | 181.66 |
| label |
Acetylcholine chloride, Acetoxytrimethylethylammonium chloride, (2-Acetoxyethyl)trimethylammonium chloride, (2-Hydroxyethyl)trimethylammonium chloride acetate, 2-(Acetyloxy-N,N,N-trimethylethanaminium chloride, Acecoline, Arterocoline |
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.
