4-[2-(5-ethylpyridin-2-yl)ethoxy]benzaldehyde

• ChemBase编号: 168737
• 分子式: C16H17NO2
• 平均质量: 255.31168
• 单一同位素质量: 255.12592879
• SMILES: c1c(ccc(c1)OCCc1ncc(cc1)CC)C=O
• Canonical SMILES: CCc1ccc(nc1)CCOc1ccc(cc1)C=O
• InChI: InChI=1S/C16H17NO2/c1-2-13-3-6-15(17-11-13)9-10-19-16-7-4-14(12-18)5-8-16/h3-8,11-12H,2,9-10H2,1H3
• InChIKey: NTSWGSRJHHXHBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(5-ethylpyridin-2-yl)ethoxy]benzaldehyde
• IUPAC传统名: 4-[2-(5-ethylpyridin-2-yl)ethoxy]benzaldehyde
• 别名: 4-[2-(5-Ethyl-3-pyridyl)ethoxy]benzaldehyde; 4-[2-(5-Ethyl-2-pyridinyl)ethoxy]benzaldehyde; 4-(2-(5-Ethylpyridin-2-yl)ethoxy)benzaldehyde

登记号

• CAS号: 114393-97-4
• PubChem SID: 162262869
• PubChem CID: 9881522

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9543033
• LogD (pH = 7.4): 3.3041024
• Log P: 3.3113523
• 摩尔折射率: 75.3803 cm^3
• 极化性: 28.806402 Å^3
• 极化表面积: 39.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Ethyl Acetate
• 外观: Off-White Low Melting Solid

安全信息

• 保存条件: -20°C Freezer

产品相关信息

• 纯度: 98%

详细说明

Toronto Research Chemicals - E925580

An intermediate of Pioglitazone (P471000).

参考文献

• Amir, M., et al.: Eur. J. Med. Chem., 39, 535 (2004)
• Zarghi, A., et al.: Bioorg. Med. Chem. Lett., 15, 1863 (2004)