3-formylimidazo[1,2-a]pyridine-6-carbonitrile

• ChemBase ID: 276252
• Molecular Formular: C9H5N3O
• Molecular Mass: 171.1555
• Monoisotopic Mass: 171.0432618
• SMILES: n12c(ncc1C=O)ccc(c2)C#N
• Canonical SMILES: O=Cc1cnc2n1cc(C#N)cc2
• InChI: InChI=1S/C9H5N3O/c10-3-7-1-2-9-11-4-8(6-13)12(9)5-7/h1-2,4-6H
• InChIKey: YSLAWDMCNJBCGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-formylimidazo[1,2-a]pyridine-6-carbonitrile
• IUPAC Traditional name: 3-formylimidazo[1,2-a]pyridine-6-carbonitrile
• Synonyms: 3-formylimidazo[1,2-a]pyridine-6-carbonitrile

Database IDs

• MDL Number: MFCD09994345
• PubChem SID: 164332162
• PubChem CID: 54594081

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.17389062
• LogD (pH = 7.4): 0.2471132
• Log P: 0.24814908
• Molar Refractivity: 48.1195 cm^3
• Polarizability: 17.036474 Å^3
• Polar Surface Area: 58.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 184 - 186°C
• Hydrophobicity(logP): 0.777

Product Information

• Purity: 95%