2-{7-methyl-3H-imidazo[4,5-b]pyridin-2-yl}acetonitrile

• ChemBase ID: 279427
• Molecular Formular: C9H8N4
• Molecular Mass: 172.18662
• Monoisotopic Mass: 172.07489628
• SMILES: [nH]1c2c(nc1CC#N)c(ccn2)C
• Canonical SMILES: N#CCc1nc2c([nH]1)nccc2C
• InChI: InChI=1S/C9H8N4/c1-6-3-5-11-9-8(6)12-7(13-9)2-4-10/h3,5H,2H2,1H3,(H,11,12,13)
• InChIKey: IAZHCZZYVVAUGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{7-methyl-3H-imidazo[4,5-b]pyridin-2-yl}acetonitrile
• IUPAC Traditional name: 2-{7-methyl-3H-imidazo[4,5-b]pyridin-2-yl}acetonitrile
• Synonyms: 2-{7-methyl-3H-imidazo[4,5-b]pyridin-2-yl}acetonitrile

Database IDs

• MDL Number: MFCD20403343
• PubChem SID: 164335337
• PubChem CID: 23033572

CALCULATED PROPERTIES

• Acid pKa: 10.16616
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9958699
• LogD (pH = 7.4): 0.9953028
• Log P: 0.9959571
• Molar Refractivity: 47.5695 cm^3
• Polarizability: 18.375109 Å^3
• Polar Surface Area: 65.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.583

Product Information

• Purity: 95%