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

• ChemBase ID: 244694
• Molecular Formular: C12H15NO2S
• Molecular Mass: 237.318
• Monoisotopic Mass: 237.08234973
• SMILES: C1(NC(SC1)CCc1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)C1CSC(N1)CCc1ccccc1
• InChI: InChI=1S/C12H15NO2S/c14-12(15)10-8-16-11(13-10)7-6-9-4-2-1-3-5-9/h1-5,10-11,13H,6-8H2,(H,14,15)
• InChIKey: OFMACPNNROAUSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01622693
• PubChem SID: 164300604
• PubChem CID: 666161

CALCULATED PROPERTIES

• Acid pKa: 3.208502
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.13583761
• LogD (pH = 7.4): -0.3078394
• Log P: -0.13792229
• Molar Refractivity: 64.7378 cm^3
• Polarizability: 25.6765 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.96

Product Information

• Purity: 95%