2-(3-methylphenyl)imidazo[1,2-a]pyridine-3-carbaldehyde

• ChemBase ID: 35277
• Molecular Formular: C15H12N2O
• Molecular Mass: 236.26858
• Monoisotopic Mass: 236.09496301
• SMILES: n1c(c(n2c1cccc2)C=O)c1cc(ccc1)C
• Canonical SMILES: O=Cc1c(nc2n1cccc2)c1cccc(c1)C
• InChI: InChI=1S/C15H12N2O/c1-11-5-4-6-12(9-11)15-13(10-18)17-8-3-2-7-14(17)16-15/h2-10H,1H3
• InChIKey: HIBAKIZZLKLYDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methylphenyl)imidazo[1,2-a]pyridine-3-carbaldehyde
• IUPAC Traditional name: 2-(3-methylphenyl)imidazo[1,2-a]pyridine-3-carbaldehyde
• Synonyms: 2-(3-Methylphenyl)imidazo[1,2-a]pyridine-3-carbaldehyde

Database IDs

• MDL Number: MFCD05177251
• PubChem SID: 160998584
• PubChem CID: 25219649

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9212794
• LogD (pH = 7.4): 2.938328
• Log P: 2.93855
• Molar Refractivity: 72.2033 cm^3
• Polarizability: 27.951382 Å^3
• Polar Surface Area: 34.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false