2-[6-methyl-2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]acetic acid

• ChemBase ID: 174180
• Molecular Formular: C17H16N2O2
• Molecular Mass: 280.32114
• Monoisotopic Mass: 280.12117776
• SMILES: c1c(cn2c(c1)nc(c2CC(=O)O)c1ccc(cc1)C)C
• Canonical SMILES: OC(=O)Cc1c(nc2n1cc(C)cc2)c1ccc(cc1)C
• InChI: InChI=1S/C17H16N2O2/c1-11-3-6-13(7-4-11)17-14(9-16(20)21)19-10-12(2)5-8-15(19)18-17/h3-8,10H,9H2,1-2H3,(H,20,21)
• InChIKey: JHGHLTNIQXXXNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[6-methyl-2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]acetic acid
• IUPAC Traditional name: [6-methyl-2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]acetic acid
• Synonyms: 6-Methyl-2-(4-methylphenyl)imidazo[1,2-a]pyridine-3-acetic Acid; Zolpidic Acid; Zolpidem Acid; 2-(4-Methylphenyl)-6-methylimidazole[1,2-a]-pyridine-3-acetic Acid (Zolpidem Impurity); 6-Methyl-2-(4-methylphenyl)imidazol[1,2-a]pyridine-3-acetic acid

Database IDs

• CAS Number: 189005-44-5
• MDL Number: MFCD04114705
• PubChem SID: 164230090
• PubChem CID: 11425987

CALCULATED PROPERTIES

• Acid pKa: 4.278508
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.011175
• LogD (pH = 7.4): 0.733645
• Log P: 2.0744438
• Molar Refractivity: 81.9681 cm^3
• Polarizability: 31.963392 Å^3
• Polar Surface Area: 54.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Off-White to Pale Beige Solid
• Melting Point: 228-230°C (dec.)

Safety Information

• Storage Condition: -20°C Freezer

Product Information

• Purity: 95+%

DETAILS

Toronto Research Chemicals - M325903

An intermediate in the synthesis of Zolpidem.