5-methylimidazo[1,2-a]pyridine-3-carbaldehyde

• ChemBase ID: 286384
• Molecular Formular: C9H8N2O
• Molecular Mass: 160.17262
• Monoisotopic Mass: 160.06366289
• SMILES: n12c(ncc1C=O)cccc2C
• Canonical SMILES: O=Cc1cnc2n1c(C)ccc2
• InChI: InChI=1S/C9H8N2O/c1-7-3-2-4-9-10-5-8(6-12)11(7)9/h2-6H,1H3
• InChIKey: DUMDWTOBALQSBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methylimidazo[1,2-a]pyridine-3-carbaldehyde
• IUPAC Traditional name: 5-methylimidazo[1,2-a]pyridine-3-carbaldehyde
• Synonyms: 5-methylimidazo[1,2-a]pyridine-3-carbaldehyde

Database IDs

• CAS Number: 178488-37-4
• MDL Number: MFCD11053823
• PubChem SID: 180671915
• PubChem CID: 10511156

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.46370977
• LogD (pH = 7.4): 0.5896859
• Log P: 0.5916142
• Molar Refractivity: 47.5476 cm^3
• Polarizability: 16.951387 Å^3
• Polar Surface Area: 34.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128 - 130°C
• Hydrophobicity(logP): 1.789

Product Information

• Purity: 95%; 95+%