ethyl 2,5-dimethylimidazo[1,2-a]pyridine-3-carboxylate

• ChemBase ID: 92585
• Molecular Formular: C12H14N2O2
• Molecular Mass: 218.25176
• Monoisotopic Mass: 218.1055277
• SMILES: n1c2n(c(ccc2)C)c(c1C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(C)nc2n1c(C)ccc2
• InChI: InChI=1S/C12H14N2O2/c1-4-16-12(15)11-9(3)13-10-7-5-6-8(2)14(10)11/h5-7H,4H2,1-3H3
• InChIKey: LNDVLHZORNVGPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2,5-dimethylimidazo[1,2-a]pyridine-3-carboxylate
• IUPAC Traditional name: ethyl 2,5-dimethylimidazo[1,2-a]pyridine-3-carboxylate
• Synonyms: 2,5-Dimethyl-3-(ethoxycarbonyl)imidazo[1,2-a]pyridine; Ethyl 2,5-dimethylimidazo[1,2-a]pyridine-3-carboxylate

Database IDs

• CAS Number: 81438-49-5
• MDL Number: MFCD03265214
• PubChem SID: 162079283
• PubChem CID: 2736415

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3441702
• LogD (pH = 7.4): 1.3704212
• Log P: 1.370767
• Molar Refractivity: 62.329 cm^3
• Polarizability: 23.09408 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant