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

• ChemBase编号: 174180
• 分子式: C17H16N2O2
• 平均质量: 280.32114
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 2-[6-methyl-2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]acetic acid
• IUPAC传统名: [6-methyl-2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]acetic acid
• 别名: 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

登记号

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

理论计算性质

• Acid pKa: 4.278508
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.011175
• LogD (pH = 7.4): 0.733645
• Log P: 2.0744438
• 摩尔折射率: 81.9681 cm^3
• 极化性: 31.963392 Å^3
• 极化表面积: 54.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; Methanol
• 外观: Off-White to Pale Beige Solid
• 熔点: 228-230°C (dec.)

安全信息

• 保存条件: -20°C Freezer

产品相关信息

• 纯度: 95+%

详细说明

Toronto Research Chemicals - M325903

An intermediate in the synthesis of Zolpidem.