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

• ChemBase ID: 30742
• Molecular Formular: C11H9FN2O2
• Molecular Mass: 220.1997632
• Monoisotopic Mass: 220.06480576
• SMILES: c1(nc([nH]c1C)c1ccc(cc1)F)C(=O)O
• Canonical SMILES: Fc1ccc(cc1)c1nc(c([nH]1)C)C(=O)O
• InChI: InChI=1S/C11H9FN2O2/c1-6-9(11(15)16)14-10(13-6)7-2-4-8(12)5-3-7/h2-5H,1H3,(H,13,14)(H,15,16)
• InChIKey: AYKZOQRXUFLNNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluorophenyl)-5-methyl-1H-imidazole-4-carboxylic acid
• IUPAC Traditional name: 2-(4-fluorophenyl)-5-methyl-1H-imidazole-4-carboxylic acid
• Synonyms: 2-(4-Fluoro-phenyl)-5-methyl-1H-imidazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD11053198
• PubChem SID: 160994049
• PubChem CID: 25219132

CALCULATED PROPERTIES

• Acid pKa: 1.2755134
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.38469183
• LogD (pH = 7.4): -0.80644304
• Log P: 0.5224575
• Molar Refractivity: 66.3647 cm^3
• Polarizability: 21.214132 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false