2-(4-methoxyphenyl)-1,3-thiazolidine-4-carboxylic acid

• ChemBase ID: 12607
• Molecular Formular: C11H13NO3S
• Molecular Mass: 239.29082
• Monoisotopic Mass: 239.06161428
• SMILES: C1(NC(SC1)c1ccc(cc1)OC)C(=O)O
• Canonical SMILES: COc1ccc(cc1)C1SCC(N1)C(=O)O
• InChI: InChI=1S/C11H13NO3S/c1-15-8-4-2-7(3-5-8)10-12-9(6-16-10)11(13)14/h2-5,9-10,12H,6H2,1H3,(H,13,14)
• InChIKey: ZQRSXNJVEHLFCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
• IUPAC Traditional name: 2-(4-methoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
• Synonyms: 2-(4-Methoxy-phenyl)-thiazolidine-4-carboxylic acid

Database IDs

• CAS Number: 65884-40-4
• MDL Number: MFCD00627014
• PubChem SID: 160975914
• PubChem CID: 2827728

CALCULATED PROPERTIES

• Acid pKa: 2.5074902
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.77816516
• LogD (pH = 7.4): -1.3820566
• Log P: -0.7635822
• Molar Refractivity: 61.7346 cm^3
• Polarizability: 24.602547 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false