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

• ChemBase ID: 269758
• Molecular Formular: C12H15NO2S
• Molecular Mass: 237.318
• Monoisotopic Mass: 237.08234973
• SMILES: N1C(SCC1C(=O)O)c1c(cc(cc1)C)C
• Canonical SMILES: OC(=O)C1CSC(N1)c1ccc(cc1C)C
• InChI: InChI=1S/C12H15NO2S/c1-7-3-4-9(8(2)5-7)11-13-10(6-16-11)12(14)15/h3-5,10-11,13H,6H2,1-2H3,(H,14,15)
• InChIKey: WTDGOGLHWOAHSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03180319
• PubChem SID: 164325668
• PubChem CID: 4143104

CALCULATED PROPERTIES

• Acid pKa: 3.1742852
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.55408764
• LogD (pH = 7.4): 0.053877734
• Log P: 0.559625
• Molar Refractivity: 65.3538 cm^3
• Polarizability: 25.595835 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.563

Product Information

• Purity: 95%