2-[(4-methylphenyl)methyl]-1,3-thiazole-4-carboxylic acid

• ChemBase ID: 245835
• Molecular Formular: C12H11NO2S
• Molecular Mass: 233.28624
• Monoisotopic Mass: 233.0510496
• SMILES: c1(nc(sc1)Cc1ccc(cc1)C)C(=O)O
• Canonical SMILES: Cc1ccc(cc1)Cc1scc(n1)C(=O)O
• InChI: InChI=1S/C12H11NO2S/c1-8-2-4-9(5-3-8)6-11-13-10(7-16-11)12(14)15/h2-5,7H,6H2,1H3,(H,14,15)
• InChIKey: MNBRGXGIHYPDDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-methylphenyl)methyl]-1,3-thiazole-4-carboxylic acid
• IUPAC Traditional name: 2-[(4-methylphenyl)methyl]-1,3-thiazole-4-carboxylic acid
• Synonyms: 2-[(4-methylphenyl)methyl]-1,3-thiazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD14539664
• PubChem SID: 164301745
• PubChem CID: 62329914

CALCULATED PROPERTIES

• Acid pKa: 3.1908875
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8509828
• LogD (pH = 7.4): -0.30245465
• Log P: 3.1462977
• Molar Refractivity: 62.3544 cm^3
• Polarizability: 23.58848 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.397

Product Information

• Purity: 95%