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

• ChemBase ID: 14597
• Molecular Formular: C6H7NO4S
• Molecular Mass: 189.18908
• Monoisotopic Mass: 189.00957871
• SMILES: N1(C(C(=O)O)C)C(=O)CSC1=O
• Canonical SMILES: OC(=O)C(N1C(=O)CSC1=O)C
• InChI: InChI=1S/C6H7NO4S/c1-3(5(9)10)7-4(8)2-12-6(7)11/h3H,2H2,1H3,(H,9,10)
• InChIKey: KQBJNKYGGJWSCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03131892
• PubChem SID: 160977904
• PubChem CID: 2793382

CALCULATED PROPERTIES

• Log P: -0.0073406333
• Molar Refractivity: 41.0148 cm^3
• Polarizability: 16.180664 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 3.2042735
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.2806184
• LogD (pH = 7.4): -3.4520288

PROPERTIES

Physical Property

• Partition Coefficient: 0.128

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%