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

• ChemBase ID: 283370
• Molecular Formular: C15H9BrN4
• Molecular Mass: 325.16276
• Monoisotopic Mass: 324.00105831
• SMILES: c1([nH]c2c(n1)cc(cn2)Br)c1c2c(nccc2)ccc1
• Canonical SMILES: Brc1cnc2c(c1)nc([nH]2)c1cccc2c1cccn2
• InChI: InChI=1S/C15H9BrN4/c16-9-7-13-15(18-8-9)20-14(19-13)11-3-1-5-12-10(11)4-2-6-17-12/h1-8H,(H,18,19,20)
• InChIKey: APVLYNXVHMKFPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20501989
• PubChem SID: 180668901
• PubChem CID: 54595743

CALCULATED PROPERTIES

• Acid pKa: 10.915116
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3415391
• LogD (pH = 7.4): 3.3600867
• Log P: 3.3604712
• Molar Refractivity: 89.4099 cm^3
• Polarizability: 32.62611 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.501

Product Information

• Purity: 95%