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

• ChemBase ID: 35306
• Molecular Formular: C16H14N2O3
• Molecular Mass: 282.29396
• Monoisotopic Mass: 282.10044232
• SMILES: n1c(c(n2c1cccc2)C=O)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)c1nc2n(c1C=O)cccc2
• InChI: InChI=1S/C16H14N2O3/c1-20-13-7-6-11(9-14(13)21-2)16-12(10-19)18-8-4-3-5-15(18)17-16/h3-10H,1-2H3
• InChIKey: VXYOBAYEPXBZLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04117011
• PubChem SID: 160998613
• PubChem CID: 2758442

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0925918
• LogD (pH = 7.4): 2.109565
• Log P: 2.109786
• Molar Refractivity: 80.0885 cm^3
• Polarizability: 31.175596 Å^3
• Polar Surface Area: 52.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false