5-fluoro-2-(1H-imidazol-1-yl)benzoic acid

• ChemBase ID: 278078
• Molecular Formular: C10H7FN2O2
• Molecular Mass: 206.1731832
• Monoisotopic Mass: 206.04915569
• SMILES: c1(c(n2cncc2)ccc(c1)F)C(=O)O
• Canonical SMILES: Fc1ccc(c(c1)C(=O)O)n1cncc1
• InChI: InChI=1S/C10H7FN2O2/c11-7-1-2-9(8(5-7)10(14)15)13-4-3-12-6-13/h1-6H,(H,14,15)
• InChIKey: URPMRXHWRPAAQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-2-(1H-imidazol-1-yl)benzoic acid
• IUPAC Traditional name: 5-fluoro-2-(imidazol-1-yl)benzoic acid
• Synonyms: 5-fluoro-2-(1H-imidazol-1-yl)benzoic acid

Database IDs

• MDL Number: MFCD11639849
• PubChem SID: 164333988
• PubChem CID: 43313088

CALCULATED PROPERTIES

• Acid pKa: 3.2332149
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.36364353
• LogD (pH = 7.4): -1.3167189
• Log P: -0.3247969
• Molar Refractivity: 61.479 cm^3
• Polarizability: 19.462801 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 229 - 231°C
• Hydrophobicity(logP): 2.064

Product Information

• Purity: 95%