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

• ChemBase ID: 68326
• Molecular Formular: C10H8N2O2
• Molecular Mass: 188.18272
• Monoisotopic Mass: 188.05857751
• SMILES: c1nc(cn1c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)c1ncn(c1)c1ccccc1
• InChI: InChI=1S/C10H8N2O2/c13-10(14)9-6-12(7-11-9)8-4-2-1-3-5-8/h1-7H,(H,13,14)
• InChIKey: DBYLAWFMMVZTRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 18075-64-4
• MDL Number: MFCD13193504
• PubChem SID: 162034058
• PubChem CID: 23445047

CALCULATED PROPERTIES

• Acid pKa: 1.2176205
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8406621
• LogD (pH = 7.4): -2.1507578
• Log P: -0.58498925
• Molar Refractivity: 60.8906 cm^3
• Polarizability: 19.748398 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%