2-{3H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}pyridine

• ChemBase ID: 59592
• Molecular Formular: C11H12N4
• Molecular Mass: 200.23978
• Monoisotopic Mass: 200.1061964
• SMILES: c12C(NCCc1nc[nH]2)c1ncccc1
• Canonical SMILES: c1ccc(nc1)C1NCCc2c1[nH]cn2
• InChI: InChI=1S/C11H12N4/c1-2-5-12-8(3-1)10-11-9(4-6-13-10)14-7-15-11/h1-3,5,7,10,13H,4,6H2,(H,14,15)
• InChIKey: QAGHLLMJFGLYIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}pyridine
• IUPAC Traditional name: 2-{3H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}pyridine
• Synonyms: 4-Pyridin-2-yl-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine; 4-(pyridin-2-yl)-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine

Database IDs

• CAS Number: 887405-39-2
• MDL Number: MFCD09749715; MFCD07384681
• PubChem SID: 162064355
• PubChem CID: 16394702

CALCULATED PROPERTIES

• Acid pKa: 13.525936
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0645273
• LogD (pH = 7.4): 0.1175443
• Log P: 0.20306654
• Molar Refractivity: 56.5489 cm^3
• Polarizability: 22.0742 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Classification: Derivatives & analogs of Natural Compounds