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

• ChemBase ID: 249698
• Molecular Formular: C13H13NO2S
• Molecular Mass: 247.31282
• Monoisotopic Mass: 247.06669966
• SMILES: c1(sc(nc1C)c1ccc(cc1)CC)C(=O)O
• Canonical SMILES: CCc1ccc(cc1)c1nc(c(s1)C(=O)O)C
• InChI: InChI=1S/C13H13NO2S/c1-3-9-4-6-10(7-5-9)12-14-8(2)11(17-12)13(15)16/h4-7H,3H2,1-2H3,(H,15,16)
• InChIKey: PJCLTRLEYYGFNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06857925
• PubChem SID: 164305608
• PubChem CID: 4962604

CALCULATED PROPERTIES

• Acid pKa: 3.0787299
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1406896
• LogD (pH = 7.4): 0.07095233
• Log P: 3.5361915
• Molar Refractivity: 77.642 cm^3
• Polarizability: 26.092838 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 3.956

Product Information

• Purity: 95%