2-(4-methoxyphenyl)imidazo[1,2-a]pyridine-3-carbaldehyde

• ChemBase ID: 35307
• Molecular Formular: C15H12N2O2
• Molecular Mass: 252.26798
• Monoisotopic Mass: 252.08987763
• SMILES: n1c(c(n2c1cccc2)C=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1nc2n(c1C=O)cccc2
• InChI: InChI=1S/C15H12N2O2/c1-19-12-7-5-11(6-8-12)15-13(10-18)17-9-3-2-4-14(17)16-15/h2-10H,1H3
• InChIKey: XWVNZBQGMNSCDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methoxyphenyl)imidazo[1,2-a]pyridine-3-carbaldehyde
• IUPAC Traditional name: 2-(4-methoxyphenyl)imidazo[1,2-a]pyridine-3-carbaldehyde
• Synonyms: 2-(4-Methoxyphenyl)imidazo[1,2-a]pyridine-3-carbaldehyde

Database IDs

• CAS Number: 426239-77-2
• MDL Number: MFCD02637969
• PubChem SID: 160998614
• PubChem CID: 712400

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2500365
• LogD (pH = 7.4): 2.2672334
• Log P: 2.2674572
• Molar Refractivity: 73.6253 cm^3
• Polarizability: 28.669662 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false