ethyl 2,7-dimethylimidazo[1,2-a]pyridine-3-carboxylate

• ChemBase ID: 39590
• Molecular Formular: C12H14N2O2
• Molecular Mass: 218.25176
• Monoisotopic Mass: 218.1055277
• SMILES: c1(n2c(nc1C)cc(cc2)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(C)nc2n1ccc(c2)C
• InChI: InChI=1S/C12H14N2O2/c1-4-16-12(15)11-9(3)13-10-7-8(2)5-6-14(10)11/h5-7H,4H2,1-3H3
• InChIKey: CQNUHMHESISBRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2,7-dimethylimidazo[1,2-a]pyridine-3-carboxylate
• IUPAC Traditional name: ethyl 2,7-dimethylimidazo[1,2-a]pyridine-3-carboxylate
• Synonyms: Ethyl 2,7-dimethylimidazo[1,2-a]pyridine-3-carboxylate

Database IDs

• CAS Number: 81448-48-8
• MDL Number: MFCD00139510
• PubChem SID: 161002897
• PubChem CID: 682232

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6589171
• LogD (pH = 7.4): 1.6842932
• Log P: 1.684627
• Molar Refractivity: 62.2205 cm^3
• Polarizability: 23.09417 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79 - 82 °C; 79-82°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%