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

• ChemBase ID: 309553
• Molecular Formular: C10H8N2O2
• Molecular Mass: 188.18272
• Monoisotopic Mass: 188.05857751
• SMILES: c1(c(nc[nH]1)c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)c1[nH]cnc1c1ccccc1
• InChI: InChI=1S/C10H8N2O2/c13-10(14)9-8(11-6-12-9)7-4-2-1-3-5-7/h1-6H,(H,11,12)(H,13,14)
• InChIKey: CGGYEKVCCJJXQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 802052-58-0
• MDL Number: MFCD18381929

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.115990914
• LogD (pH = 7.4): -0.9969233
• Log P: 0.19261405
• Molar Refractivity: 50.9107 cm^3
• Polarizability: 20.42657 Å^3
• Polar Surface Area: 65.98 Å^2