S-Phenylmercapturic acid

Base Information

• Chemical Name: S-Phenylmercapturic acid
• CAS No.: 20640-68-0
• Molecular Formula: C11H13 N O3 S
• Molecular Weight: 239.295
• Hs Code.: 2930909090
• NSC Number: 337386,17197
• DSSTox Substance ID: DTXSID801344809
• Nikkaji Number: J908.285I
• Wikidata: Q26841334
• Metabolomics Workbench ID: 49693
• Mol file: 20640-68-0.mol

Synonyms:2-acetamido-3-phenylthiopropanoic acid;phenylmercapturic acid;S-phenyl-N-acetylcysteine;S-phenyl-N-acetylcysteine, (DL)-isomer;S-phenylmercapturic acid

Chemical Property of S-Phenylmercapturic acid

Chemical Property:

• Melting Point: 155oC
• Boiling Point: 494.5±40.0 °C(Predicted)
• PKA: 3.25±0.10(Predicted)
• Flash Point: 252.9oC
• PSA: 91.70000
• Density: 1.28±0.1 g/cm3(Predicted)
• LogP: 1.75890
• Storage Temp.: Sealed in dry,Room Temperature
• Solubility.: DMSO (Slightly), Methanol (Slightly, Heated)
• XLogP3: 1.4
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 239.06161445
• Heavy Atom Count: 16
• Complexity: 252

Purity/Quality:

98%,99%, ^*data from raw suppliers

2-(Acetylamino)-3-(phenylthio)propanoicAcid ^*data from reagent suppliers

Safty Information:

• Statements: 20/21/22-36/37/38
• Safety Statements: 22-36/37/39

MSDS Files:

Useful:

• Canonical SMILES: CC(=O)NC(CSC1=CC=CC=C1)C(=O)O
• Recent EU Clinical Trials: Iron and Folic acid v.s. Iron solely in the treatment of post partum anaemia,
• Uses: 2-(Acetylamino)-3-(phenylthio)propanoic Acid can be used as BTEX metabolites derivation kit.

Technology Process of S-Phenylmercapturic acid

There total 2 articles about S-Phenylmercapturic acid 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: 67.0%

N-Acetamidoacrylic acid (5429-56-1) + thiophenol (108-98-5) → 2-acetylamino-3(phenylthio)propionic acid (20640-68-0)

Guidance literature:

DOI:10.1016/S0040-4020(01)90907-X

Reference yield:

piperidine (110-89-4) + ethanol (64-17-5) + N-Acetamidoacrylic acid (5429-56-1) + thiophenol (108-98-5) → 2-acetylamino-3(phenylthio)propionic acid (20640-68-0)

Guidance literature:

Reference yield: 95.0%

2-acetylamino-3(phenylthio)propionic acid (20640-68-0) → S-phenyl-D,L-cysteine hydrochloride (88347-90-4)

Guidance literature:

With hydrogenchloride; In tert-butyl alcohol; at 70 ℃; for 96h;

DOI:10.1080/00304940309355843

upstream raw materials:

piperidine

ethanol

N-Acetamidoacrylic acid

thiophenol

Downstream raw materials:

2-(S)-amino-3-phenylsulfanylpropionic acid

2-acetamido-3-phenylsulfanylpropionic acid methyl ester

S-phenyl-D,L-cysteine hydrochloride

2-acetylamino-N-methyl-3(phenylthio)propionamide

Refernces

• 1、 Lohse, Christian,Jaeger, Lynn L.,Staimer, Norbert,Sanborn, Jim R.,Daniel Jones,Lango, Jozsef,Gee, Shirley J.,Hammock, Bruce D.. "Development of a class-selective enzyme-linked immunosorbent assay for mercapturic acids in human urine". . p. 5913 - 5923. Retrieved 2000.