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

• ChemBase ID: 252609
• Molecular Formular: C9H7N3
• Molecular Mass: 157.17198
• Monoisotopic Mass: 157.06399724
• SMILES: n12c(nc(c1)CC#N)cccc2
• Canonical SMILES: N#CCc1nc2n(c1)cccc2
• InChI: InChI=1S/C9H7N3/c10-5-4-8-7-12-6-2-1-3-9(12)11-8/h1-3,6-7H,4H2
• InChIKey: CXZHNWWRSSGXHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 57892-77-0
• MDL Number: MFCD00498244
• PubChem SID: 164308519
• PubChem CID: 593901

CALCULATED PROPERTIES

• Acid pKa: 12.92679
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.65604746
• LogD (pH = 7.4): 0.8381438
• Log P: 0.8410969
• Molar Refractivity: 45.8513 cm^3
• Polarizability: 16.805145 Å^3
• Polar Surface Area: 41.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.628

Product Information

• Purity: 95%