Benzoylthiocholine Iodide

Base Information

• Chemical Name: Benzoylthiocholine Iodide
• CAS No.: 10561-14-5
• Molecular Formula: C12H18 N O S . I
• Molecular Weight: 351.252
• Hs Code.: 2930909090
• DSSTox Substance ID: DTXSID60553325
• Mol file: 10561-14-5.mol

Synonyms:Benzoylthiocholine Iodide;10561-14-5;2-(Benzoylthio)-N,N,N-trimethylethanaminium iodide;2-benzoylsulfanylethyl(trimethyl)azanium;iodide;Benzoylthiocholine (iodide);SCHEMBL2356875;DTXSID60553325;PCGVSJGEHWZOBK-UHFFFAOYSA-M;MFCD00059970;AKOS015833234;HY-W127669;AS-68422;B0307;CS-0185868;T70051;[2-(benzoylsulfanyl)ethyl]trimethylazanium iodide;J-001455;2-(Benzoylsulfanyl)-N,N,N-trimethylethan-1-aminium iodide

Chemical Property of Benzoylthiocholine Iodide

Chemical Property:

• PSA: 42.37000
• LogP: -0.72980
• Storage Temp.: Keep in dark place,Inert atmosphere,Room temperature
• Solubility.: almost transparency in hot Methanol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 351.01538
• Heavy Atom Count: 16
• Complexity: 204

Purity/Quality:

98% ^*data from raw suppliers

Benzoylthiocholine Iodide ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C[N+](C)(C)CCSC(=O)C1=CC=CC=C1.[I-]

Technology Process of Benzoylthiocholine Iodide

There total 4 articles about Benzoylthiocholine Iodide 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:

benzoyl chloride (98-88-4) → S-benzoylthiocholine iodide (10561-14-5)

Guidance literature:

Multi-step reaction with 2 steps

1: sodium carbonate / diethyl ether

2: sodium carbonate

With sodium carbonate; In diethyl ether;

DOI:10.1248/cpb.35.1491

Reference yield:

β-mercaptoethyltrimethylammonium iodide (7161-73-1) + Se-Benzoyl-selenocholin-iodid (50826-86-3) → S-benzoylthiocholine iodide (10561-14-5) + Cholinselenol (4192-27-2)

Guidance literature:

Kinetics;

DOI:10.1021/ja00806a033

Reference yield:

benzoic acid anhydride (93-97-0) → S-benzoylthiocholine iodide (10561-14-5)

Guidance literature:

Multi-step reaction with 2 steps

1: 0.17 h / Heating

2: 95 percent Turnov_. / acetone / 4 h / Ambient temperature

In acetone;

DOI:10.1021/jo00011a067

upstream raw materials:

β-mercaptoethyltrimethylammonium iodide

Se-Benzoyl-selenocholin-iodid

benzoyl-dimethylaminoethanthiol hydrochloride

methyl iodide

Downstream raw materials:

β-mercaptoethyltrimethylammonium iodide

benzoic acid

Refernces

• 1、 Yamada,Marui,Hayashi,Takemura. "Benzoylthiocholine derivatives as substrates for pseudocholinesterase: synthesis and application.". . p. 1491 - 1496. Retrieved 2007/10/02.