Acetylcholine bromide Acetylcholine bromide

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: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.