5-methyl-2-(3-methylphenyl)-1H-imidazole-4-carboxylic acid

• ChemBase ID: 243504
• Molecular Formular: C12H12N2O2
• Molecular Mass: 216.23588
• Monoisotopic Mass: 216.08987763
• SMILES: c1(nc([nH]c1C)c1cc(ccc1)C)C(=O)O
• Canonical SMILES: Cc1cccc(c1)c1nc(c([nH]1)C)C(=O)O
• InChI: InChI=1S/C12H12N2O2/c1-7-4-3-5-9(6-7)11-13-8(2)10(14-11)12(15)16/h3-6H,1-2H3,(H,13,14)(H,15,16)
• InChIKey: QKGAYNNYZHJULN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-2-(3-methylphenyl)-1H-imidazole-4-carboxylic acid
• IUPAC Traditional name: 5-methyl-2-(3-methylphenyl)-1H-imidazole-4-carboxylic acid
• Synonyms: 5-methyl-2-(3-methylphenyl)-1H-imidazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD16153809
• PubChem SID: 164299414
• PubChem CID: 52943237

CALCULATED PROPERTIES

• Acid pKa: 1.2737925
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.74975175
• LogD (pH = 7.4): -0.45109916
• Log P: 0.89474887
• Molar Refractivity: 71.1895 cm^3
• Polarizability: 23.269215 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): 2.913

Product Information

• Purity: 95%