3-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}pyridine

• ChemBase ID: 29995
• Molecular Formular: C11H12N4
• Molecular Mass: 200.23978
• Monoisotopic Mass: 200.1061964
• SMILES: c12C(NCCc2[nH]cn1)c1cnccc1
• Canonical SMILES: c1ccc(cn1)C1NCCc2c1nc[nH]2
• InChI: InChI=1S/C11H12N4/c1-2-8(6-12-4-1)10-11-9(3-5-13-10)14-7-15-11/h1-2,4,6-7,10,13H,3,5H2,(H,14,15)
• InChIKey: GBMWJSLSINTZJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}pyridine; 3-{3H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}pyridine
• IUPAC Traditional name: 3-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}pyridine; 3-{3H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}pyridine
• Synonyms: 4-Pyridin-3-yl-4,5,6,7-tetrahydro-1H-imidazo-[4,5-c]pyridine; 4-pyridin-3-yl-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine; 4-(pyridin-3-yl)-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine

Database IDs

• CAS Number: 876708-23-5
• MDL Number: MFCD00489297
• PubChem SID: 160993302
• PubChem CID: 6483713

CALCULATED PROPERTIES

• Acid pKa: 13.558798
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.9579278
• LogD (pH = 7.4): -0.32043022
• Log P: -0.030594565
• Molar Refractivity: 56.996 cm^3
• Polarizability: 22.07329 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