methyl 2-(4-methylphenyl)imidazo[1,2-a]pyridine-6-carboxylate

• ChemBase ID: 172820
• Molecular Formular: C16H14N2O2
• Molecular Mass: 266.29456
• Monoisotopic Mass: 266.1055277
• SMILES: c1cc(cn2c1nc(c2)c1ccc(cc1)C)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc2n(c1)cc(n2)c1ccc(cc1)C
• InChI: InChI=1S/C16H14N2O2/c1-11-3-5-12(6-4-11)14-10-18-9-13(16(19)20-2)7-8-15(18)17-14/h3-10H,1-2H3
• InChIKey: GGBGKTKRISZKAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(4-methylphenyl)imidazo[1,2-a]pyridine-6-carboxylate
• IUPAC Traditional name: methyl 2-(4-methylphenyl)imidazo[1,2-a]pyridine-6-carboxylate
• Synonyms: 2-(4-Methylphenyl)imidazo[1,2-a]pyridine-6-carboxylic Acid Methyl Ester; 6-(Methoxycarbonyl)-2-(4-methylphenyl)imidazo[1,2-a]pyridine

Database IDs

• CAS Number: 917252-78-9
• PubChem SID: 164228730
• PubChem CID: 16088231

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1801846
• LogD (pH = 7.4): 3.3076115
• Log P: 3.3095236
• Molar Refractivity: 77.7671 cm^3
• Polarizability: 30.437037 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dimethylformamide; Methanol,
• Apperance: Brown Solid

DETAILS

Toronto Research Chemicals - M261335

An intermediate in the production of Zolpidem metabolites

REFERENCES

• Klupsch, F., et al.: Chem. Pharm. Bull., 54, 1318 (2006)