4-{2-[(2H3)methyl(pyridin-2-yl)amino]ethoxy}benzaldehyde

• ChemBase编号: 174231
• 分子式: C15H16N2O2
• 平均质量: 256.29974
• 单一同位素质量: 256.12117776
• SMILES: c1cccnc1N(CCOc1ccc(cc1)C=O)C
• Canonical SMILES: O=Cc1ccc(cc1)OCCN(c1ccccn1)C
• InChI: InChI=1S/C15H16N2O2/c1-17(15-4-2-3-9-16-15)10-11-19-14-7-5-13(12-18)6-8-14/h2-9,12H,10-11H2,1H3
• InChIKey: FRMKJZNBTRONBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[(^2H₃)methyl(pyridin-2-yl)amino]ethoxy}benzaldehyde
• IUPAC传统名: 4-{2-[(^2H₃)methyl(pyridin-2-yl)amino]ethoxy}benzaldehyde
• 别名: 4-[2-(N-(Methyl-d3)-N-(2-pyridyl)amino]ethoxy]benzaldehyde; 4-[2-((Methyl-d3)-2-pyridinylamino)ethoxy]benzaldehyde

登记号

• PubChem SID: 164230141
• PubChem CID: 46782305

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9220779
• LogD (pH = 7.4): 2.7690964
• Log P: 2.8146267
• 摩尔折射率: 75.7794 cm^3
• 极化性: 28.256865 Å^3
• 极化表面积: 42.43 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: Ethyl Acetate; Methanol
• 外观: Yellow Oil

详细说明

Toronto Research Chemicals - M326027

An intermediate for the synthesis of labelled thiazolidinedione anti-diabetic drugs

参考文献

• Alvarez-Sanchez, R., et al.: Chem. Res. Toxicol., 19, 1106 (2006)