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:51-83-2

MDL number:MFCD00012011

EINECS number:200-127-3

RTECS number:GA0875000

BRN number:3917459

PubChem number:24277829

Physical property data

1. Character:It is a white crystalline powder, hygroscopic, odorless, and has a faint smell similar to fatty amines.

2. Density (g/mL,25/4℃): Undetermined

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

4. Melting point (ºC): 204-205

5. Boiling point (ºC,Normal pressure): Undetermined

6. Boiling point (ºC,5.2kPa): Undetermined

7. Refractive index: undetermined

8. Flashpoint (ºC): Undetermined

9. Specific optical 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. Heat of combustion (KJ/mol): Undetermined

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16. oil and water Alcohol/Water) distribution Log value of coefficient: Undetermined

17. Explosion limit (%,V/V): Undetermined

18. Lower explosion limit (%,V/V): Undetermined

19. Solubility: Soluble in water, ethanol, methanol, insoluble in acetone, ether or chloroform.

Toxicological data

None yet

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: 1

3. Number of hydrogen bond acceptors: 3

4. Number of rotatable chemical bonds: 4

5. Number of tautomers: 2

6. Topological molecule polar surface area 52.3

7. Number of heavy atoms: 11

8. Surface charge: 0

9. Complexity: 117

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

If placed in an open container, it will produce a slight odor of fatty amines. Hygroscopic.

Storage method

Should be sealed and stored in a dry place.

Synthesis method

Withβ-Chlorohydrin is used as raw material and acylated with phosgene to prepare chloroformic acid-β-Ethyl chloride: Then reacts with ammonia to form carbamic acid-β-Ethyl chloride, and finally reacts with trimethylamine to form a quaternary ammonium salt to obtain kappa Choline: Another method of preparing carbachol is to use choline chloride and urea as raw materials: when the ingredients are used, the ratio of choline chloride: urea: sodium nitrite: sulfuric acid=1：1：1.15：1.35, in60℃Response about40h, can be used as 71%The yield of carbachol was obtained.

Purpose

This product is a cholinergic drug and is also used as a parasympathetic stimulant. When used as veterinary medicine, it is used in large animals to treat acute abdominal pain in horses.

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