4-{3H-imidazo[4,5-b]pyridin-2-yl}pyridine

• ChemBase ID: 298043
• Molecular Formular: C11H8N4
• Molecular Mass: 196.20802
• Monoisotopic Mass: 196.07489628
• SMILES: c1cc2c([nH]c(n2)c2ccncc2)nc1
• Canonical SMILES: n1ccc(cc1)c1nc2c([nH]1)nccc2
• InChI: InChI=1S/C11H8N4/c1-2-9-11(13-5-1)15-10(14-9)8-3-6-12-7-4-8/h1-7H,(H,13,14,15)
• InChIKey: RGMLYYSJGMFNCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{3H-imidazo[4,5-b]pyridin-2-yl}pyridine
• IUPAC Traditional name: 4-{3H-imidazo[4,5-b]pyridin-2-yl}pyridine
• Synonyms: 2-(4-Pyridyl)-7-azabenzimidazole; 2-(4-吡啶基)-7-氮杂苯并咪唑

Database IDs

• CAS Number: 63411-79-0
• MDL Number: MFCD01001152
• PubChem SID: 180683574
• PubChem CID: 12405525

CALCULATED PROPERTIES

• Acid pKa: 11.275537
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.192566
• LogD (pH = 7.4): 1.2160164
• Log P: 1.2163914
• Molar Refractivity: 65.7089 cm^3
• Polarizability: 22.477623 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%