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

• ChemBase ID: 11054
• Molecular Formular: C10H11NO3S
• Molecular Mass: 225.26424
• Monoisotopic Mass: 225.04596422
• SMILES: C1(NC(SC1)c1c(cccc1)O)C(=O)O
• Canonical SMILES: OC(=O)C1CSC(N1)c1ccccc1O
• InChI: InChI=1S/C10H11NO3S/c12-8-4-2-1-3-6(8)9-11-7(5-15-9)10(13)14/h1-4,7,9,11-12H,5H2,(H,13,14)
• InChIKey: APAUAYLVDHNFBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 72678-82-1
• MDL Number: MFCD00447477
• PubChem SID: 160974361
• PubChem CID: 327595

CALCULATED PROPERTIES

• Acid pKa: 2.612035
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.96565837
• LogD (pH = 7.4): -1.3101287
• Log P: -0.9618869
• Molar Refractivity: 57.2523 cm^3
• Polarizability: 22.699203 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