Acetylthiocholine bromide

Base Information

• Chemical Name: Acetylthiocholine bromide
• CAS No.: 25025-59-6
• Molecular Formula: C7H16BrNOS
• Molecular Weight: 242.18
• Hs Code.: 29309099
• European Community (EC) Number: 246-570-6
• DSSTox Substance ID: DTXSID60947886
• Mol file: 25025-59-6.mol

Synonyms:25025-59-6;Acetylthiocholine bromide;s-Acetylthiocholine bromide;2-(Acetylthio)-N,N,N-trimethylethanaminium bromide;2-acetylsulfanylethyl(trimethyl)azanium;bromide;2-Acetylthioethyltrimethylammonium bromide;EINECS 246-570-6;C7H16NOS.Br;C7-H16-N-O-S.Br;SCHEMBL7172548;DTXSID60947886;MFCD00011818;AKOS015898764;FT-0702788;A-1670;[2-(acetylthio)ethyl](trimethyl)ammonium bromide;2-(acetylthio)-N,N,N-trimethylethan-1-aminium bromide;2-(Acetylsulfanyl)-N,N,N-trimethylethan-1-aminium bromide

Chemical Property of Acetylthiocholine bromide

Chemical Property:

• Appearance/Colour: white crystalline powder
• Melting Point: 217-223 °C (dec.)(lit.)
• PSA: 42.37000
• Density: 1.3050 (estimate)
• LogP: -2.02370
• Storage Temp.: −20°C
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 241.01360
• Heavy Atom Count: 11
• Complexity: 117

Purity/Quality:

99%, ^*data from raw suppliers

2-(Acetylthio)-N,N,N-trimethylethanaminiumbromide 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 37/39-26-36

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=O)SCC[N+](C)(C)C.[Br-]

Technology Process of Acetylthiocholine bromide

There total 3 articles about Acetylthiocholine bromide which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 94.0%

(2-bromoethyl)trimethylammonium bromide (2758-06-7) + potassium thioacetate (10387-40-3) → (2-acetylthioethyl)trimethylammonium bromide (25025-59-6)

Guidance literature:

In water; at 60 ℃; for 16h;

DOI:10.1002/anie.201106432

Reference yield:

thiocholine bromide (50826-87-4) + 4-nitrophenol acetate (830-03-5) → 4-nitro-phenol (100-02-7,78813-13-5,89830-32-0) + (2-acetylthioethyl)trimethylammonium bromide (25025-59-6)

Guidance literature:

With pH 7.1; In 1,4-dioxane; water; at 25 ℃; Rate constant; pH 8;

DOI:10.1021/ja00522a053

Reference yield:

S-acetyl-2-bromoethanethiol (927-70-8) + trimethylamine (75-50-3) → (2-acetylthioethyl)trimethylammonium bromide (25025-59-6)

Guidance literature:

With diethyl ether;

upstream raw materials:

S-acetyl-2-bromoethanethiol

trimethylamine

thiocholine bromide

4-nitrophenol acetate

Refernces

• 1、 Moss, Robert A.,Bizzigotti, George O.,Huang, Ching-Wen. "Nucleophilic Esterolytic and Displacement Reactions of a Micellar Thiocholine Surfactant". . p. 754 - 762. Retrieved 2007/10/02.