1-(4-fluorophenyl)-1H-imidazole-5-carboxylic acid

• ChemBase ID: 244689
• Molecular Formular: C10H7FN2O2
• Molecular Mass: 206.1731832
• Monoisotopic Mass: 206.04915569
• SMILES: c1(n(cnc1)c1ccc(cc1)F)C(=O)O
• Canonical SMILES: Fc1ccc(cc1)n1cncc1C(=O)O
• InChI: InChI=1S/C10H7FN2O2/c11-7-1-3-8(4-2-7)13-6-12-5-9(13)10(14)15/h1-6H,(H,14,15)
• InChIKey: FNLCJIQJPGSGMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluorophenyl)-1H-imidazole-5-carboxylic acid
• IUPAC Traditional name: 3-(4-fluorophenyl)imidazole-4-carboxylic acid
• Synonyms: 1-(4-fluorophenyl)-1H-imidazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD06382835
• PubChem SID: 164300599
• PubChem CID: 2474234

CALCULATED PROPERTIES

• Acid pKa: 0.980166
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5814446
• LogD (pH = 7.4): -1.3129851
• Log P: -0.5562623
• Molar Refractivity: 61.3565 cm^3
• Polarizability: 19.463139 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 213 - 215°C
• Hydrophobicity(logP): 2.135

Product Information

• Purity: 95%