Carbamic acid, phenethyldithio-, methyl ester

Base Information

• Chemical Name: Carbamic acid, phenethyldithio-, methyl ester
• CAS No.: 16022-44-9
• Molecular Formula: C10H13 N S2
• Molecular Weight: 211.34692
• Hs Code.: 2930909090
• DSSTox Substance ID: DTXSID40166836
• Nikkaji Number: J3.418.110A
• ChEMBL ID: CHEMBL202761
• Mol file: 16022-44-9.mol

Synonyms:16022-44-9;CARBAMIC ACID, PHENETHYLDITHIO-, METHYL ESTER;methyl N-(2-phenylethyl)carbamodithioate;Phenethyldithiocarbamic acid methyl ester;BRN 2723239;Carbamodithioic acid, N-(2-phenylethyl)-, methyl ester;PHENETHYL-DITHIOCARBAMIC ACID METHYL ESTER;Phenethyl-dithiocarbamicacidmethylester;Nasturlexin A;methyl N-phenethylcarbamodithioate;Brassinin derivative, 9;methylphenylethyldithiocarbamate;methyl phenethylcarbamodithioate;CHEMBL202761;SCHEMBL2794397;BDBM24821;DTXSID40166836;AKOS000269354;LS-50524;(methylsulfanyl)-N-(2-phenylethyl)carbothioamide

Chemical Property of Carbamic acid, phenethyldithio-, methyl ester

Chemical Property:

• Vapor Pressure: 0.000206mmHg at 25°C
• Melting Point: 50-51 °C
• Boiling Point: 327.2°Cat760mmHg
• PKA: 12.56±0.70(Predicted)
• Flash Point: 151.7°C
• PSA: 69.42000
• Density: 1.154g/cm³
• LogP: 2.85750
• XLogP3: 3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 211.04894177
• Heavy Atom Count: 13
• Complexity: 153

Purity/Quality:

99% ^*data from raw suppliers

PHENETHYL-DITHIOCARBAMIC ACID METHYL ESTER 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CSC(=S)NCCC1=CC=CC=C1

Technology Process of Carbamic acid, phenethyldithio-, methyl ester

There total 4 articles about Carbamic acid, phenethyldithio-, methyl ester 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: 85.0%

carbon disulfide (75-15-0,12122-00-8) + phenethylamine (64-04-0) + methyl iodide (74-88-4) → phenethylbrassinin (16022-44-9)

Guidance literature:

carbon disulfide; phenethylamine; With pyridine; triethylamine; at 0 ℃; for 0.5h;

methyl iodide; With pyridine; at 0 - 20 ℃;

DOI:10.1021/jm0508888

Reference yield: 85.0%

→ phenethylbrassinin (16022-44-9)

Guidance literature:

Reference yield:

indol-3-ylmethyl isothiocyanate + sodium thiomethoxide (5188-07-8) → phenethylbrassinin (16022-44-9) + brassinin (105748-59-2)

Guidance literature:

With phosphate buffer; In water; for 0.0833333h; Ambient temperature;

DOI:10.1021/ja00094a021

upstream raw materials:

sodium thiomethoxide

carbon disulfide

phenethylamine

methyl iodide

Refernces

• 1、 Monde, Kenji,Takasugi, Mitsuo,Ohnishi, Toshiyuki. "Biosynthesis of cruciferous phytoalexins". . p. 6650 - 6657. Retrieved 1994.
• 2、 RIECHE,HILGETAG,MARTIN,KREYZI. "Synthetic mustard oil components. III. Studies on dithiocarbamide acid esters as microbicidal substances.". . p. 310 - 324. Retrieved 2007/10/05.