Basic information
- CAS
60603-13-6- Standard SMILES
CC(=O)Nc1ccc(O)c(SCC(NC(C)=O)C(=O)O)c1- InChIKey
DVPRQNKJGQEICH-JTQLQIEISA-N- Molecular formula
- C13H16N2O5S
- Average molar mass
- 312.34 g/mol
- Monoisotopic mass
- 312.07799279
Names & identifiers
- Preferred name
- S-(5-Acetamido-2-hydroxyphenyl)-N-acetyl-DL-cysteine
- IUPAC
- 2-acetamido-3-(5-acetamido-2-hydroxyphenyl)sulfanylpropanoic acid
- English name
- AcetaMinophen Mercapurate
- Molecular formula
- C13H16N2O5S
- Molecular weight
- 312.34
Names & synonyms
60603-13-6S-(5-Acetamido-2-hydroxyphenyl)-N-acetyl-DL-cysteineCHEMBL3544871PD057009AcetaMinophen MercapurateCysteine, N-acetyl-S-[5-(acetylamino)-2-hydroxyphenyl]-
Database identifiers
- CAS
60603-13-6- PubChem CID
- 539698
- ChEMBL
CHEMBL3544871
Properties
Computed structural properties
- XLogP
- 0.2
- Topological polar surface area
- 141 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 6
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 404
Physicochemical properties
- Boiling point
- 659.5 · 659.5±55.0 °C(Predicted)
- Density
- 1.41 · 1.41±0.1 g/cm3(Predicted)
- solubility
- DMSO (Slightly), Methanol (Slightly), Water (Slightly)
- pka
- 3.27 · 3.27±0.10(Predicted)
- form
- Solid
- color
- Light Brown to Brown
Chemistry & industry
Applications
UsesAcetaminophen Mercapurate Disodium Salt is a metabolite of Acetaminophen (A161220), an analgesic and antipyretic agent used as a pain reliever to treat headache, muscle aches, and arthritis (1,2).
Suppliers3 total
Cato Research Chemicals Inc.020-81960175 · [email protected]
深圳聚合生化科技有限公司+86-400-002-6226 · [email protected]
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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