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

• ChemBase ID: 113898
• Molecular Formular: C12H12FN3
• Molecular Mass: 217.2421832
• Monoisotopic Mass: 217.10152562
• SMILES: c12c(nc[nH]2)CCNC1c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C1NCCc2c1[nH]cn2
• InChI: InChI=1S/C12H12FN3/c13-9-3-1-8(2-4-9)11-12-10(5-6-14-11)15-7-16-12/h1-4,7,11,14H,5-6H2,(H,15,16)
• InChIKey: ORABCGATFDOVFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02571314
• PubChem SID: 162100534
• PubChem CID: 2771111

CALCULATED PROPERTIES

• Acid pKa: 13.559977
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.80034703
• LogD (pH = 7.4): 0.9225239
• Log P: 1.3297797
• Molar Refractivity: 59.3693 cm^3
• Polarizability: 22.630726 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.313

Product Information

• Purity: 95+%