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

• ChemBase ID: 244692
• Molecular Formular: C11H13NO2S
• Molecular Mass: 223.29142
• Monoisotopic Mass: 223.06669966
• SMILES: C1(NC(SC1)Cc1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)C1CSC(N1)Cc1ccccc1
• InChI: InChI=1S/C11H13NO2S/c13-11(14)9-7-15-10(12-9)6-8-4-2-1-3-5-8/h1-5,9-10,12H,6-7H2,(H,13,14)
• InChIKey: SNFSDSLKMQQXDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-1,3-thiazolidine-4-carboxylic acid
• IUPAC Traditional name: 2-benzyl-1,3-thiazolidine-4-carboxylic acid
• Synonyms: 2-benzyl-1,3-thiazolidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD09936775
• PubChem SID: 164300602
• PubChem CID: 4285155

CALCULATED PROPERTIES

• Acid pKa: 3.1467583
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.5789044
• LogD (pH = 7.4): -0.7570857
• Log P: -0.58037704
• Molar Refractivity: 60.1368 cm^3
• Polarizability: 23.835321 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.431

Product Information

• Purity: 95%