ethyl 2-[2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]-2-oxoacetate

• ChemBase ID: 247542
• Molecular Formular: C18H16N2O3
• Molecular Mass: 308.33124
• Monoisotopic Mass: 308.11609238
• SMILES: c1(c(nc2n1cccc2)c1ccc(cc1)C)C(=O)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(=O)c1c(nc2n1cccc2)c1ccc(cc1)C
• InChI: InChI=1S/C18H16N2O3/c1-3-23-18(22)17(21)16-15(13-9-7-12(2)8-10-13)19-14-6-4-5-11-20(14)16/h4-11H,3H2,1-2H3
• InChIKey: YWOUBJPQERHRGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]-2-oxoacetate
• IUPAC Traditional name: ethyl 2-[2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]-2-oxoacetate
• Synonyms: ethyl [2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-yl](oxo)acetate

Database IDs

• MDL Number: MFCD06386701
• PubChem SID: 164303452
• PubChem CID: 4962038

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4745946
• LogD (pH = 7.4): 3.4792647
• Log P: 3.4793246
• Molar Refractivity: 87.3347 cm^3
• Polarizability: 34.191933 Å^3
• Polar Surface Area: 60.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 116 - 118°C
• Hydrophobicity(logP): 3.995

Product Information

• Purity: 95%