4-(4-bromo-2-fluorophenyl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase ID: 59615
• Molecular Formular: C12H11BrFN3
• Molecular Mass: 296.1382432
• Monoisotopic Mass: 295.01203759
• SMILES: c12C(c3c(cc(cc3)Br)F)NCCc1nc[nH]2
• Canonical SMILES: Brc1ccc(c(c1)F)C1NCCc2c1[nH]cn2
• InChI: InChI=1S/C12H11BrFN3/c13-7-1-2-8(9(14)5-7)11-12-10(3-4-15-11)16-6-17-12/h1-2,5-6,11,15H,3-4H2,(H,16,17)
• InChIKey: KNINEJFEMKSAON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-bromo-2-fluorophenyl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC Traditional name: 4-(4-bromo-2-fluorophenyl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• Synonyms: 4-(4-Bromo-2-fluorophenyl)-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine

Database IDs

• MDL Number: MFCD09996850
• PubChem SID: 162064378
• PubChem CID: 42648455

CALCULATED PROPERTIES

• Acid pKa: 13.557748
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.4978368
• LogD (pH = 7.4): 1.9411126
• Log P: 2.0985324
• Molar Refractivity: 66.9921 cm^3
• Polarizability: 25.497757 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false