2-{8-methylimidazo[1,2-a]pyridin-2-yl}acetonitrile

• ChemBase ID: 265469
• Molecular Formular: C10H9N3
• Molecular Mass: 171.19856
• Monoisotopic Mass: 171.0796473
• SMILES: c12n(cc(n1)CC#N)cccc2C
• Canonical SMILES: N#CCc1cn2c(n1)c(C)ccc2
• InChI: InChI=1S/C10H9N3/c1-8-3-2-6-13-7-9(4-5-11)12-10(8)13/h2-3,6-7H,4H2,1H3
• InChIKey: AESZJTBUJATZNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{8-methylimidazo[1,2-a]pyridin-2-yl}acetonitrile
• IUPAC Traditional name: 2-{8-methylimidazo[1,2-a]pyridin-2-yl}acetonitrile
• Synonyms: 2-{8-methylimidazo[1,2-a]pyridin-2-yl}acetonitrile

Database IDs

• MDL Number: MFCD14540181
• PubChem SID: 164321379
• PubChem CID: 47002413

CALCULATED PROPERTIES

• Acid pKa: 12.895408
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.069787
• LogD (pH = 7.4): 1.3493207
• Log P: 1.3545183
• Molar Refractivity: 50.8925 cm^3
• Polarizability: 18.568956 Å^3
• Polar Surface Area: 41.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 126°C
• Hydrophobicity(logP): 1.327

Product Information

• Purity: 95%