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

• ChemBase ID: 277300
• Molecular Formular: C8H6N4
• Molecular Mass: 158.16004
• Monoisotopic Mass: 158.05924621
• SMILES: [nH]1c(nc2c1nccc2)CC#N
• Canonical SMILES: N#CCc1nc2c([nH]1)nccc2
• InChI: InChI=1S/C8H6N4/c9-4-3-7-11-6-2-1-5-10-8(6)12-7/h1-2,5H,3H2,(H,10,11,12)
• InChIKey: NFQTXNZDURSTFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05861393
• PubChem SID: 164333210
• PubChem CID: 147139

CALCULATED PROPERTIES

• Acid pKa: 10.259465
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.48249346
• LogD (pH = 7.4): 0.4820083
• Log P: 0.48253566
• Molar Refractivity: 42.5283 cm^3
• Polarizability: 16.613256 Å^3
• Polar Surface Area: 65.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.084

Product Information

• Purity: 95%