1-phenyl-1H-imidazole-5-carboxylic acid

• ChemBase ID: 246849
• Molecular Formular: C10H8N2O2
• Molecular Mass: 188.18272
• Monoisotopic Mass: 188.05857751
• SMILES: c1(n(cnc1)c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)c1cncn1c1ccccc1
• InChI: InChI=1S/C10H8N2O2/c13-10(14)9-6-11-7-12(9)8-4-2-1-3-5-8/h1-7H,(H,13,14)
• InChIKey: FSVMTMFHLLEQAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-1H-imidazole-5-carboxylic acid
• IUPAC Traditional name: 3-phenylimidazole-4-carboxylic acid
• Synonyms: 1-phenyl-1H-imidazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD06655358
• PubChem SID: 164302759
• PubChem CID: 4961978

CALCULATED PROPERTIES

• Acid pKa: 0.9801704
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7209435
• LogD (pH = 7.4): -1.452467
• Log P: -0.6957624
• Molar Refractivity: 61.1401 cm^3
• Polarizability: 19.745173 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 216 - 218°C
• Hydrophobicity(logP): 1.988

Product Information

• Purity: 95%