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

• ChemBase ID: 250708
• Molecular Formular: C6H9NO3S
• Molecular Mass: 175.20556
• Monoisotopic Mass: 175.03031415
• SMILES: C1(=O)N(CCC(=O)O)CCS1
• Canonical SMILES: OC(=O)CCN1CCSC1=O
• InChI: InChI=1S/C6H9NO3S/c8-5(9)1-2-7-3-4-11-6(7)10/h1-4H2,(H,8,9)
• InChIKey: XJXGOBWSTJVANH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07686042
• PubChem SID: 164306618
• PubChem CID: 275656

CALCULATED PROPERTIES

• Acid pKa: 3.998385
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4362621
• LogD (pH = 7.4): -3.0852253
• Log P: 0.07477012
• Molar Refractivity: 41.1968 cm^3
• Polarizability: 16.004768 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 91 - 93°C
• Hydrophobicity(logP): -0.139

Product Information

• Purity: 95%