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

• ChemBase ID: 120835
• Molecular Formular: C11H8N4
• Molecular Mass: 196.20802
• Monoisotopic Mass: 196.07489628
• SMILES: c1([nH]c2c(n1)cccn2)c1cnccc1
• Canonical SMILES: c1ccc(cn1)c1nc2c([nH]1)nccc2
• InChI: InChI=1S/C11H8N4/c1-3-8(7-12-5-1)10-14-9-4-2-6-13-11(9)15-10/h1-7H,(H,13,14,15)
• InChIKey: NBPQDODRGWLFQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00859119
• PubChem SID: 162215188
• PubChem CID: 12405526

CALCULATED PROPERTIES

• Polarizability: 22.480804 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 11.079827
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2013533
• LogD (pH = 7.4): 1.2161046
• Log P: 1.2163914
• Molar Refractivity: 65.7089 cm^3

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%