S-(N-(3-Phenylpropyl)(thiocarbamoyl))-cysteine

Base Information

• Chemical Name: S-(N-(3-Phenylpropyl)(thiocarbamoyl))-cysteine
• CAS No.: 137915-13-0
• Molecular Formula: C13H18 N2 O2 S2
• Molecular Weight: 298.4242
• DSSTox Substance ID: DTXSID80160393
• Mol file: 137915-13-0.mol

Synonyms:PPTC-cysteine;S-(N-(3-phenylpropyl)(thiocarbamoyl))-cysteine;S-(N-(3-phenylpropyl)(thiocarbamoyl))-L-cysteine;S-(N-(3-phenylpropyl)(thiocarbamoyl))cysteine

Chemical Property of S-(N-(3-Phenylpropyl)(thiocarbamoyl))-cysteine

Chemical Property:

• Vapor Pressure: 5.49E-10mmHg at 25°C
• Melting Point: 224ºC-225ºC (dec.; lit.)
• Boiling Point: 479.1 °C at 760 mmHg
• Flash Point: 243.5 °C
• PSA: 132.74000
• Density: 1.29 g/cm³
• LogP: 2.73000
• XLogP3: -0.2
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 8
• Exact Mass: 298.08097017
• Heavy Atom Count: 19
• Complexity: 294

Purity/Quality:

99% ^*data from raw suppliers

S-[N-(3-Phenylpropyl)(thiocarbamoyl)]-L-cysteine ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)CCCNC(=S)SCC(C(=O)O)N
• Isomeric SMILES: C1=CC=C(C=C1)CCCNC(=S)SC[C@@H](C(=O)O)N
• Uses: Induction of Glutathione S-transerase (GST) activity by anticarcinogenic compounds is believed to be a major mechanism for carcinogen detoxification. This compound has shown to induce Glutathione S-transerase activity in target organs of mice with no apparent toxic effects.

Technology Process of S-(N-(3-Phenylpropyl)(thiocarbamoyl))-cysteine

There total 2 articles about S-(N-(3-Phenylpropyl)(thiocarbamoyl))-cysteine 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: 95.0%

3-phenylpropyl isothiocyanate (2627-27-2) + l-cysteine hydrochloride (52-89-1) → S--L-cysteine (137915-13-0)

Guidance literature:

With sodium hydroxide; In ethanol; water; for 48h; Ambient temperature;

DOI:10.1021/jm00079a025

Reference yield:

L-Cysteine (52-90-4) + 3-phenylpropyl isothiocyanate (2627-27-2) → S--L-cysteine (137915-13-0)

Guidance literature:

In phosphate buffer; at 20 ℃;

DOI:10.1016/0278-6915(96)00124-X

upstream raw materials:

3-phenylpropyl isothiocyanate

l-cysteine hydrochloride

L-Cysteine

Refernces

• 1、 Adesida,Edwards,Thornalley. "Inhibition of human leukaemia 60 cell growth by mercapturic acid metabolites of phenylethyl isothiocyanate". . p. 385 - 392. Retrieved 2007/10/03.