2-phenyl-1,3-thiazolidine-4-carboxylic acid

• ChemBase ID: 11053
• Molecular Formular: C10H11NO2S
• Molecular Mass: 209.26484
• Monoisotopic Mass: 209.0510496
• SMILES: N1C(C(=O)O)CSC1c1ccccc1
• Canonical SMILES: OC(=O)C1CSC(N1)c1ccccc1
• InChI: InChI=1S/C10H11NO2S/c12-10(13)8-6-14-9(11-8)7-4-2-1-3-5-7/h1-5,8-9,11H,6H2,(H,12,13)
• InChIKey: AZDYQBFYMBALBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenyl-1,3-thiazolidine-4-carboxylic acid
• IUPAC Traditional name: 2-phenyl-1,3-thiazolidine-4-carboxylic acid
• Synonyms: 2-Phenyl-1,3-thiazolane-4-carboxylic acid; 2-phenyl-1,3-thiazolidine-4-carboxylic acid

Database IDs

• CAS Number: 42607-21-6; 38984-58-6
• MDL Number: MFCD00170683
• PubChem SID: 160974360
• PubChem CID: 39237

CALCULATED PROPERTIES

• Acid pKa: 2.9001753
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.5348218
• LogD (pH = 7.4): -1.0541766
• Log P: -0.52645415
• Molar Refractivity: 55.2714 cm^3
• Polarizability: 22.069977 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C; 178 - 179 °C
• Hydrophobicity(logP): -0.385

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%