Acetylcholine bromide Acetylcholine bromide
Structural formula
| Business number | 01E2 |
|---|---|
| Molecular formula | C7H16BrNO2 |
| Molecular weight | 226.12 |
| label |
Acetylcholine Bromide, Acetoxytrimethylethylammonium bromide, ACh, -Acetoxyethytrimethylammonium bromide, 2-(Acetyloxy)-N,N,N-trimrthylethanaminum bromide, N-(2-Hydroxyethyl)trimethylammonium bromide acetate, Pragmoline |
Numbering system
CAS number:66-23-9
MDL number:MFCD00011814
EINECS number:200-622-4
RTECS number:FZ9680000
BRN number:3572117
PubChem number:24891093
Physical property data
1. Properties: Colorless crystal or white crystalline powder, with odor and alkaline smell, easy to absorb moisture.
2. Density (g/mL, 25/4℃): Undetermined
3. Relative vapor density (g/mL, air=1): Undetermined
4. Melting point (ºC): 143-146
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 cold water, soluble in ethanol , almost insoluble in ether and benzene. Decomposes in hot water or alkaline solution.
Toxicological data
Acute toxicity: mice subcutaneous injection LD50: 170 mg/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.Heavy atoms�Mass: 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. It is irritating to the eyes, respiratory system and skin. If used in large quantities, appropriate protective clothing should be worn. In case of contact with eyes, rinse immediately with plenty of water and seek medical treatment.
Storage method
None yet
Synthesis method
Pour ethylene oxide gas into trimethylamine to react to obtain trimethylamine ethanol. The latter is brominated with hydrobromic acid, acylated with acetic anhydride, and finally recrystallized from ethanol to obtain this product.
Purpose
1. Used as a substrate for measuring acetylcholinesterase; clinically used as a cholinergic drug.
2. Used for biochemical research, etc.