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

• ChemBase ID: 283135
• Molecular Formular: C15H10N4
• Molecular Mass: 246.2667
• Monoisotopic Mass: 246.09054634
• SMILES: c1([nH]c2c(n1)cccn2)c1c2c(nccc2)ccc1
• Canonical SMILES: c1ccc2c(n1)cccc2c1[nH]c2c(n1)cccn2
• InChI: InChI=1S/C15H10N4/c1-4-11(10-5-2-8-16-12(10)6-1)14-18-13-7-3-9-17-15(13)19-14/h1-9H,(H,17,18,19)
• InChIKey: MSHFVFXFSLBBKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD17133686
• PubChem SID: 180668666
• PubChem CID: 54595628

CALCULATED PROPERTIES

• Acid pKa: 11.231888
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5727694
• LogD (pH = 7.4): 2.5914066
• Log P: 2.5917184
• Molar Refractivity: 81.7871 cm^3
• Polarizability: 30.084743 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.602

Product Information

• Purity: 95%