methyl imidazo[1,2-a]pyridine-5-carboxylate

• ChemBase ID: 88939
• Molecular Formular: C9H8N2O2
• Molecular Mass: 176.17202
• Monoisotopic Mass: 176.05857751
• SMILES: n12ccnc1cccc2C(=O)OC
• Canonical SMILES: COC(=O)c1cccc2n1ccn2
• InChI: InChI=1S/C9H8N2O2/c1-13-9(12)7-3-2-4-8-10-5-6-11(7)8/h2-6H,1H3
• InChIKey: HDJQUCDRHCVPEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl imidazo[1,2-a]pyridine-5-carboxylate
• IUPAC Traditional name: methyl imidazo[1,2-a]pyridine-5-carboxylate
• Synonyms: Methyl imidazo[1,2-a]pyridine-5-carboxylate 98%

Database IDs

• PubChem SID: 162104663
• PubChem CID: 13045345

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.0048442064
• LogD (pH = 7.4): 0.6527922
• Log P: 0.6830275
• Molar Refractivity: 47.8392 cm^3
• Polarizability: 17.734089 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Keep Cold