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

• ChemBase ID: 283290
• Molecular Formular: C15H10N4
• Molecular Mass: 246.2667
• Monoisotopic Mass: 246.09054634
• SMILES: c1([nH]c2c(n1)ccnc2)c1c2c(nccc2)ccc1
• Canonical SMILES: c1cnc2c(c1)c(ccc2)c1nc2c([nH]1)cncc2
• InChI: InChI=1S/C15H10N4/c1-3-11(10-4-2-7-17-12(10)5-1)15-18-13-6-8-16-9-14(13)19-15/h1-9H,(H,18,19)
• InChIKey: VUDFIDQGYFFAOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18555690
• PubChem SID: 180668821
• PubChem CID: 54595709

CALCULATED PROPERTIES

• Acid pKa: 10.201492
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1623957
• LogD (pH = 7.4): 2.2228372
• Log P: 2.2242565
• Molar Refractivity: 81.8345 cm^3
• Polarizability: 30.802958 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 316 - 318°C
• Hydrophobicity(logP): -1.075

Product Information

• Purity: 95%