ethyl 7-methylimidazo[1,2-a]pyridine-2-carboxylate

• ChemBase ID: 41118
• Molecular Formular: C11H12N2O2
• Molecular Mass: 204.22518
• Monoisotopic Mass: 204.08987763
• SMILES: c1(nc2n(c1)ccc(c2)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cn2c(n1)cc(cc2)C
• InChI: InChI=1S/C11H12N2O2/c1-3-15-11(14)9-7-13-5-4-8(2)6-10(13)12-9/h4-7H,3H2,1-2H3
• InChIKey: AVYYNZWWGNNXRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 70705-33-8
• MDL Number: MFCD02187526
• PubChem SID: 162045881
• PubChem CID: 860187

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8055632
• LogD (pH = 7.4): 1.8189328
• Log P: 1.8191061
• Molar Refractivity: 57.3795 cm^3
• Polarizability: 21.332088 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126 - 129 °C; 126-129°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%