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

• ChemBase ID: 258140
• Molecular Formular: C11H11ClN2O2
• Molecular Mass: 238.67024
• Monoisotopic Mass: 238.05090528
• SMILES: c1(nc([nH]c1C)c1ccccc1)C(=O)O.Cl
• Canonical SMILES: OC(=O)c1nc([nH]c1C)c1ccccc1.Cl
• InChI: InChI=1S/C11H10N2O2.ClH/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);1H
• InChIKey: ZTRAWBGJEJTUPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11505626
• PubChem SID: 164314050
• PubChem CID: 42940680

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

• Melting Point: 223 - 225°C
• Hydrophobicity(logP): 2.634

Product Information

• Purity: 95%