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

• ChemBase ID: 12608
• Molecular Formular: C10H11NO3S
• Molecular Mass: 225.26424
• Monoisotopic Mass: 225.04596422
• SMILES: C1(NC(SC1)c1ccc(cc1)O)C(=O)O
• Canonical SMILES: OC(=O)C1CSC(N1)c1ccc(cc1)O
• InChI: InChI=1S/C10H11NO3S/c12-7-3-1-6(2-4-7)9-11-8(5-15-9)10(13)14/h1-4,8-9,11-12H,5H2,(H,13,14)
• InChIKey: TWPYJYQNZHPNGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 69588-11-0
• MDL Number: MFCD00447478
• PubChem SID: 160975915
• PubChem CID: 327594

CALCULATED PROPERTIES

• Acid pKa: 2.6045663
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.9034195
• LogD (pH = 7.4): -1.4933182
• Log P: -0.89030635
• Molar Refractivity: 57.2523 cm^3
• Polarizability: 22.69886 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false