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

• ChemBase ID: 245272
• Molecular Formular: C11H7BrN4
• Molecular Mass: 275.10408
• Monoisotopic Mass: 273.98540824
• SMILES: c1([nH]c2c(n1)cc(cn2)Br)c1ncccc1
• Canonical SMILES: Brc1cnc2c(c1)nc([nH]2)c1ccccn1
• InChI: InChI=1S/C11H7BrN4/c12-7-5-9-10(14-6-7)16-11(15-9)8-3-1-2-4-13-8/h1-6H,(H,14,15,16)
• InChIKey: CLEWWDWKDXOTTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{6-bromo-3H-imidazo[4,5-b]pyridin-2-yl}pyridine
• IUPAC Traditional name: 2-{6-bromo-3H-imidazo[4,5-b]pyridin-2-yl}pyridine
• Synonyms: 2-{6-bromo-3H-imidazo[4,5-b]pyridin-2-yl}pyridine

Database IDs

• MDL Number: MFCD09750275
• PubChem SID: 164301182
• PubChem CID: 23025899

CALCULATED PROPERTIES

• Acid pKa: 10.00384
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3709621
• LogD (pH = 7.4): 2.3700464
• Log P: 2.3709943
• Molar Refractivity: 72.9597 cm^3
• Polarizability: 25.196997 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.434

Product Information

• Purity: 95%