2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid

• ChemBase ID: 265525
• Molecular Formular: C13H13NO2S
• Molecular Mass: 247.31282
• Monoisotopic Mass: 247.06669966
• SMILES: c1(sc(nc1C)c1c(cc(cc1)C)C)C(=O)O
• Canonical SMILES: Cc1ccc(c(c1)C)c1nc(c(s1)C(=O)O)C
• InChI: InChI=1S/C13H13NO2S/c1-7-4-5-10(8(2)6-7)12-14-9(3)11(17-12)13(15)16/h4-6H,1-3H3,(H,15,16)
• InChIKey: WMVYCAYYYKFWEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
• IUPAC Traditional name: 2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
• Synonyms: 2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD11104124
• PubChem SID: 164321435
• PubChem CID: 43090453

CALCULATED PROPERTIES

• Acid pKa: 3.0787318
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.209431
• LogD (pH = 7.4): 0.13978855
• Log P: 3.6050441
• Molar Refractivity: 78.0822 cm^3
• Polarizability: 26.017107 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 218 - 220°C
• Hydrophobicity(logP): 3.626

Product Information

• Purity: 95%