5-methyl-2-phenyl-1H-imidazole-4-carboxylic acid

• ChemBase ID: 24749
• Molecular Formular: C11H10N2O2
• Molecular Mass: 202.2093
• Monoisotopic Mass: 202.07422757
• SMILES: c1([nH]c(nc1C)c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)c1[nH]c(nc1C)c1ccccc1
• InChI: InChI=1S/C11H10N2O2/c1-7-9(11(14)15)13-10(12-7)8-5-3-2-4-6-8/h2-6H,1H3,(H,12,13)(H,14,15)
• InChIKey: NEDPOZZCAYIDNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-2-phenyl-1H-imidazole-4-carboxylic acid; 4-methyl-2-phenyl-1H-imidazole-5-carboxylic acid
• IUPAC Traditional name: 5-methyl-2-phenyl-1H-imidazole-4-carboxylic acid; 5-methyl-2-phenyl-3H-imidazole-4-carboxylic acid
• Synonyms: 5-methyl-2-phenyl-1H-imidazole-4-carboxylic acid; 4-Methyl-2-phenyl-1H-imidazole-5-carboxylic acid

Database IDs

• CAS Number: 28824-94-4
• MDL Number: MFCD08276055
• PubChem SID: 160988056
• PubChem CID: 120065

CALCULATED PROPERTIES

• Acid pKa: 1.2743891
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.23647925
• LogD (pH = 7.4): -0.9641293
• Log P: 0.3812876
• Molar Refractivity: 66.1483 cm^3
• Polarizability: 21.506046 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.414

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%