3-(Cystein-S-yl)paracetamol

Base Information

Chemical Name:3-(Cystein-S-yl)paracetamol
CAS No.:53446-10-9
Molecular Formula:C₁₁H₁₄N₂O₄S
Molecular Weight:270.309
Hs Code.:
UNII:6Q2X58Y8BP
DSSTox Substance ID:DTXSID70201608
Nikkaji Number:J247.941I
Metabolomics Workbench ID:71637
ChEMBL ID:CHEMBL3785905
Mol file:53446-10-9.mol

Synonyms:3-(cystein-S-yl)acetaminophen;3-(cystein-S-yl)paracetamol

Suppliers and Price of 3-(Cystein-S-yl)paracetamol

Supply Marketing:

Business phase:: The product has achieved commercial mass production^*data from LookChem market partment

Manufacturers and distributors:

Manufacture/Brand
Chemicals and raw materials
Packaging
price

Usbiological
3-Cysteinylacetaminophen Trifluoroacetic Acid Salt
2.5mg
$ 446.00

American Custom Chemicals Corporation
3-CYSTEINYLACETAMINOPHEN TRIFLUOROACETIC ACID SALT 95.00%
50MG
$ 1593.90

American Custom Chemicals Corporation
3-CYSTEINYLACETAMINOPHEN TRIFLUOROACETIC ACID SALT 95.00%
5MG
$ 738.10

Total 9 raw suppliers

Chemical Property of 3-(Cystein-S-yl)paracetamol

Chemical Property:

Vapor Pressure:1.54E-12mmHg at 25°C
Melting Point:190-193°C dec.
Boiling Point:541.1°Cat760mmHg
Flash Point:281°C
PSA：175.25000
Density:1.44g/cm³
LogP:2.26120
Storage Temp.:Hygroscopic, -20°C Freezer, Under Inert Atmosphere
Solubility.:Aqueous Base (Slightly), DMSO (Slightly, Sonicated), Methanol (Slightly)
XLogP3:-2.3
Hydrogen Bond Donor Count:4
Hydrogen Bond Acceptor Count:6
Rotatable Bond Count:5
Exact Mass:270.06742811
Heavy Atom Count:18
Complexity:313

Purity/Quality:

99% ^*data from raw suppliers

3-Cysteinylacetaminophen Trifluoroacetic Acid Salt ^*data from reagent suppliers

Safty Information:

Pictogram(s):
Hazard Codes:

MSDS Files:: SDS file from LookChem

Useful:

Canonical SMILES:CC(=O)NC1=CC(=C(C=C1)O)SCC(C(=O)O)N
Isomeric SMILES:CC(=O)NC1=CC(=C(C=C1)O)SC[C@@H](C(=O)O)N
Uses APAP-CYS is a metabolite of Acetaminophen implicated in nephrotoxicity.

Technology Process of 3-(Cystein-S-yl)paracetamol

There total 3 articles about 3-(Cystein-S-yl)paracetamol 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:

: 37398-29-1
3-(5-Acetylamino-2-benzyloxy-phenylsulfanyl)-2-benzyloxycarbonylamino-propionic acid

: 37398-30-4,53446-10-9
3-(S)-Cysteinylacetaminophen

Guidance literature:: With boron trifluoride diethyl etherate; trifluoroacetic acid;
DOI:10.1139/v72-326

Reference yield:

: 37398-28-0
3-(5-Acetylamino-2-benzyloxy-phenylsulfanyl)-2-benzyloxycarbonylamino-propionic acid methyl ester

: 37398-30-4,53446-10-9
3-(S)-Cysteinylacetaminophen

Guidance literature:: Multi-step reaction with 2 steps

1: aq. NaOH

2: BF₃-Et₂O, CF₃CO₂H

With sodium hydroxide; boron trifluoride diethyl etherate; trifluoroacetic acid;
DOI:10.1139/v72-326