4-[(4-fluorophenyl)carbamoyl]-1H-imidazole-5-carboxylic acid

• ChemBase ID: 11191
• Molecular Formular: C11H8FN3O3
• Molecular Mass: 249.1979232
• Monoisotopic Mass: 249.05496935
• SMILES: c1(c(C(=O)O)[nH]cn1)C(=O)Nc1ccc(F)cc1
• Canonical SMILES: O=C(c1nc[nH]c1C(=O)O)Nc1ccc(cc1)F
• InChI: InChI=1S/C11H8FN3O3/c12-6-1-3-7(4-2-6)15-10(16)8-9(11(17)18)14-5-13-8/h1-5H,(H,13,14)(H,15,16)(H,17,18)
• InChIKey: VRQZJKLTBLHHHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-fluorophenyl)carbamoyl]-1H-imidazole-5-carboxylic acid
• IUPAC Traditional name: 5-[(4-fluorophenyl)carbamoyl]-3H-imidazole-4-carboxylic acid
• Synonyms: 5-(4-Fluoro-phenylcarbamoyl)-3H-imidazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD03701695
• PubChem SID: 160974498
• PubChem CID: 784642

CALCULATED PROPERTIES

• Acid pKa: 3.400704
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.0691125
• LogD (pH = 7.4): -2.137353
• Log P: 0.8435103
• Molar Refractivity: 61.5244 cm^3
• Polarizability: 21.952803 Å^3
• Polar Surface Area: 95.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false