ethyl 4-{6-methylimidazo[1,2-a]pyridin-2-yl}benzoate

• ChemBase ID: 168325
• Molecular Formular: C17H16N2O2
• Molecular Mass: 280.32114
• Monoisotopic Mass: 280.12117776
• SMILES: c1cc(cn2c1nc(c2)c1ccc(cc1)C(=O)OCC)C
• Canonical SMILES: CCOC(=O)c1ccc(cc1)c1cn2c(n1)ccc(c2)C
• InChI: InChI=1S/C17H16N2O2/c1-3-21-17(20)14-7-5-13(6-8-14)15-11-19-10-12(2)4-9-16(19)18-15/h4-11H,3H2,1-2H3
• InChIKey: JOQPDAAQTAOZFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-{6-methylimidazo[1,2-a]pyridin-2-yl}benzoate
• IUPAC Traditional name: ethyl 4-{6-methylimidazo[1,2-a]pyridin-2-yl}benzoate
• Synonyms: 4-(6-Methylimidazo[1,2-a]pyridin-2-yl)benzoic Acid Ethyl Ester; 2-[4-(Ethoxycarbonyl)phenyl]-6-methyl-imidazo[1,2-a]pyridine

Database IDs

• CAS Number: 109461-69-0
• PubChem SID: 162262457
• PubChem CID: 13691327

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1265714
• LogD (pH = 7.4): 3.652039
• Log P: 3.6663315
• Molar Refractivity: 82.5157 cm^3
• Polarizability: 32.27949 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Pale Brown Solid

DETAILS

Toronto Research Chemicals - E891615

An intermediate in the preparation of Zolpidem metabolites

REFERENCES

• Klupsch, F., et al.: Chem. Pharm. Bull., 54, 1318 (2006)