3-propanoyl-1,3-thiazolidine-4-carboxylic acid

• ChemBase ID: 269770
• Molecular Formular: C7H11NO3S
• Molecular Mass: 189.23214
• Monoisotopic Mass: 189.04596422
• SMILES: N1(C(C(=O)O)CSC1)C(=O)CC
• Canonical SMILES: CCC(=O)N1CSCC1C(=O)O
• InChI: InChI=1S/C7H11NO3S/c1-2-6(9)8-4-12-3-5(8)7(10)11/h5H,2-4H2,1H3,(H,10,11)
• InChIKey: YRPJCLHVMRYOQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-propanoyl-1,3-thiazolidine-4-carboxylic acid
• IUPAC Traditional name: 3-propanoyl-1,3-thiazolidine-4-carboxylic acid
• Synonyms: 3-propanoyl-1,3-thiazolidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD09927877
• PubChem SID: 164325680
• PubChem CID: 17978711

CALCULATED PROPERTIES

• Acid pKa: 3.7889457
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6391342
• LogD (pH = 7.4): -3.1936846
• Log P: 0.07374056
• Molar Refractivity: 45.0169 cm^3
• Polarizability: 17.78701 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74 - 76°C
• Hydrophobicity(logP): 0.715

Product Information

• Purity: 95%