ethyl 2-{imidazo[1,2-a]pyridin-3-yl}-2-oxoacetate

• ChemBase ID: 65117
• Molecular Formular: C11H10N2O3
• Molecular Mass: 218.2087
• Monoisotopic Mass: 218.06914219
• SMILES: c1cn2c(cc1)ncc2C(=O)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(=O)c1cnc2n1cccc2
• InChI: InChI=1S/C11H10N2O3/c1-2-16-11(15)10(14)8-7-12-9-5-3-4-6-13(8)9/h3-7H,2H2,1H3
• InChIKey: GTTUUUVRWZJOER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-{imidazo[1,2-a]pyridin-3-yl}-2-oxoacetate
• IUPAC Traditional name: ethyl 2-{imidazo[1,2-a]pyridin-3-yl}-2-oxoacetate
• Synonyms: Imidazo[1,2-a]pyridin-3-yl-oxoacetic acid ethyl ester

Database IDs

• CAS Number: 603301-58-2
• MDL Number: MFCD13183153
• PubChem SID: 162030856
• PubChem CID: 46839982

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.8983555
• LogD (pH = 7.4): 0.9323727
• Log P: 0.93282753
• Molar Refractivity: 57.5293 cm^3
• Polarizability: 21.517689 Å^3
• Polar Surface Area: 60.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 96%