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

• ChemBase ID: 59991
• Molecular Formular: C12H12FN3
• Molecular Mass: 217.2421832
• Monoisotopic Mass: 217.10152562
• SMILES: c12C(c3cc(F)ccc3)NCCc1nc[nH]2
• Canonical SMILES: Fc1cccc(c1)C1NCCc2c1[nH]cn2
• InChI: InChI=1S/C12H12FN3/c13-9-3-1-2-8(6-9)11-12-10(4-5-14-11)15-7-16-12/h1-3,6-7,11,14H,4-5H2,(H,15,16)
• InChIKey: BEHWECGZOPAKRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04971926
• PubChem SID: 162064754
• PubChem CID: 2771113

CALCULATED PROPERTIES

• Acid pKa: 13.559942
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.73732954
• LogD (pH = 7.4): 0.96191174
• Log P: 1.3297797
• Molar Refractivity: 59.3693 cm^3
• Polarizability: 22.630707 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.35

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%