methyl imidazo[1,2-a]pyridine-8-carboxylate

• ChemBase ID: 87708
• Molecular Formular: C9H8N2O2
• Molecular Mass: 176.17202
• Monoisotopic Mass: 176.05857751
• SMILES: n12c(ncc1)c(ccc2)C(=O)OC
• Canonical SMILES: COC(=O)c1cccn2c1ncc2
• InChI: InChI=1S/C9H8N2O2/c1-13-9(12)7-3-2-5-11-6-4-10-8(7)11/h2-6H,1H3
• InChIKey: UJLRMEAGEVCFNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl imidazo[1,2-a]pyridine-8-carboxylate
• IUPAC Traditional name: methyl imidazo[1,2-a]pyridine-8-carboxylate
• Synonyms: 8-(Methoxycarbonyl)imidazo[1,2-a]pyridine; Methyl imidazo[1,2-a]pyridine-8-carboxylate

Database IDs

• CAS Number: 133427-07-3
• MDL Number: MFCD09842621
• PubChem SID: 162074748
• PubChem CID: 15098894

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.6098987
• LogD (pH = 7.4): 0.7606293
• Log P: 0.7630264
• Molar Refractivity: 47.9617 cm^3
• Polarizability: 17.733086 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon