3-(2,4-dioxo-1,3-thiazolidin-3-yl)propanoic acid

• ChemBase ID: 14596
• Molecular Formular: C6H7NO4S
• Molecular Mass: 189.18908
• Monoisotopic Mass: 189.00957871
• SMILES: N1(C(=O)CSC1=O)CCC(=O)O
• Canonical SMILES: OC(=O)CCN1C(=O)CSC1=O
• InChI: InChI=1S/C6H7NO4S/c8-4-3-12-6(11)7(4)2-1-5(9)10/h1-3H2,(H,9,10)
• InChIKey: FRPAVHFNOFSNDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,4-dioxo-1,3-thiazolidin-3-yl)propanoic acid
• IUPAC Traditional name: 3-(2,4-dioxo-1,3-thiazolidin-3-yl)propanoic acid
• Synonyms: 3-(2,4-Dioxo-thiazolidin-3-yl)-propionic acid

Database IDs

• CAS Number: 49629-36-9
• MDL Number: MFCD03131891
• PubChem SID: 160977903
• PubChem CID: 1938498

CALCULATED PROPERTIES

• Acid pKa: 3.6688359
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.1680026
• LogD (pH = 7.4): -3.6568532
• Log P: -0.33909214
• Molar Refractivity: 41.2203 cm^3
• Polarizability: 16.18043 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.246

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%