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

• ChemBase ID: 59603
• Molecular Formular: C12H11ClFN3
• Molecular Mass: 251.6872432
• Monoisotopic Mass: 251.06255327
• SMILES: c12C(c3c(c(Cl)ccc3)F)NCCc1nc[nH]2
• Canonical SMILES: Clc1cccc(c1F)C1NCCc2c1[nH]cn2
• InChI: InChI=1S/C12H11ClFN3/c13-8-3-1-2-7(10(8)14)11-12-9(4-5-15-11)16-6-17-12/h1-3,6,11,15H,4-5H2,(H,16,17)
• InChIKey: MWHHBXDRSCBOKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13176462
• PubChem SID: 162064366
• PubChem CID: 45495834

CALCULATED PROPERTIES

• Acid pKa: 13.557729
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.36634892
• LogD (pH = 7.4): 1.7861311
• Log P: 1.9338244
• Molar Refractivity: 64.1741 cm^3
• Polarizability: 24.563002 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