2-(2-oxo-1,3-thiazolidin-3-yl)acetic acid

• ChemBase ID: 249455
• Molecular Formular: C5H7NO3S
• Molecular Mass: 161.17898
• Monoisotopic Mass: 161.01466409
• SMILES: C1(=O)N(CC(=O)O)CCS1
• Canonical SMILES: OC(=O)CN1CCSC1=O
• InChI: InChI=1S/C5H7NO3S/c7-4(8)3-6-1-2-10-5(6)9/h1-3H2,(H,7,8)
• InChIKey: JUGYDXVBEGEZGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-oxo-1,3-thiazolidin-3-yl)acetic acid
• IUPAC Traditional name: (2-oxo-1,3-thiazolidin-3-yl)acetic acid
• Synonyms: (2-oxo-1,3-thiazolidin-3-yl)acetic acid

Database IDs

• MDL Number: MFCD06655821
• PubChem SID: 164305365
• PubChem CID: 4962399

CALCULATED PROPERTIES

• Acid pKa: 3.434184
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.2170932
• LogD (pH = 7.4): -3.5562608
• Log P: -0.1622426
• Molar Refractivity: 36.4974 cm^3
• Polarizability: 14.19312 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173 - 175°C
• Hydrophobicity(logP): -0.264

Product Information

• Purity: 95%