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

• ChemBase ID: 14016
• Molecular Formular: C10H11NO3S
• Molecular Mass: 225.26424
• Monoisotopic Mass: 225.04596422
• SMILES: C1(c2cc(ccc2)O)NC(CS1)C(=O)O
• Canonical SMILES: OC(=O)C1CSC(N1)c1cccc(c1)O
• InChI: InChI=1S/C10H11NO3S/c12-7-3-1-2-6(4-7)9-11-8(5-15-9)10(13)14/h1-4,8-9,11-12H,5H2,(H,13,14)
• InChIKey: FJKZSYINEIIGCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00179286
• PubChem SID: 160977323
• PubChem CID: 3121282

CALCULATED PROPERTIES

• Acid pKa: 2.6048822
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.8161781
• LogD (pH = 7.4): -1.6248382
• Log P: -0.785549
• Molar Refractivity: 57.2523 cm^3
• Polarizability: 22.6989 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