(4S)-2-oxo-1,3-thiazolidine-4-carboxylic acid

• ChemBase ID: 103438
• Molecular Formular: C4H5NO3S
• Molecular Mass: 147.1524
• Monoisotopic Mass: 146.99901403
• SMILES: OC(=O)[C@H]1CSC(=O)N1
• Canonical SMILES: O=C1SC[C@@H](N1)C(=O)O
• InChI: InChI=1S/C4H5NO3S/c6-3(7)2-1-9-4(8)5-2/h2H,1H2,(H,5,8)(H,6,7)/t2-/m1/s1
• InChIKey: BMLMGCPTLHPWPY-UWTATZPHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S)-2-oxo-1,3-thiazolidine-4-carboxylic acid
• IUPAC Traditional name: (4S)-2-oxo-1,3-thiazolidine-4-carboxylic acid
• Synonyms: L-2-OXOTHIAZOLIDINE-4-CARBOXYLIC ACID

Database IDs

• CAS Number: 77273-78-0
• PubChem SID: 162090384
• PubChem CID: 7075248

CALCULATED PROPERTIES

• Acid pKa: 3.1925256
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.4582732
• LogD (pH = 7.4): -3.6207128
• Log P: -0.17396238
• Molar Refractivity: 31.346 cm^3
• Polarizability: 12.388509 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170-172°C

Safety Information

• Storage Condition: 2-8°C

Product Information

• Classification: Derivatives & analogs of Natural Compounds

DETAILS

MP Biomedicals - 02151793

Crystalline Reagent for hepatic glutathione studies.