methyl imidazo[1,2-a]pyridine-6-carboxylate

• ChemBase ID: 42237
• Molecular Formular: C9H8N2O2
• Molecular Mass: 176.17202
• Monoisotopic Mass: 176.05857751
• SMILES: c1(cn2c(ncc2)cc1)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc2n(c1)ccn2
• InChI: InChI=1S/C9H8N2O2/c1-13-9(12)7-2-3-8-10-4-5-11(8)6-7/h2-6H,1H3
• InChIKey: BTDBMFODXFTFIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl imidazo[1,2-a]pyridine-6-carboxylate
• IUPAC Traditional name: methyl imidazo[1,2-a]pyridine-6-carboxylate
• Synonyms: Methyl imidazo[1,2-a]pyridine-6-carboxylate

Database IDs

• CAS Number: 136117-69-6
• MDL Number: MFCD06200984
• PubChem SID: 162047000
• PubChem CID: 2764326

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.24247272
• LogD (pH = 7.4): 0.74728
• Log P: 0.7630264
• Molar Refractivity: 47.9617 cm^3
• Polarizability: 17.729237 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 147 - 148 °C; 147-148°C

Safety Information

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

Product Information

• Purity: > 95%; >95%