4-{2-hydroxy-3-[(propan-2-yl)amino](2H5)propoxy}benzaldehyde

• ChemBase编号: 170802
• 分子式: C13H19NO3
• 平均质量: 237.29486
• 单一同位素质量: 237.13649347
• SMILES: c1c(ccc(c1)C=O)OCC(CNC(C)C)O
• Canonical SMILES: O=Cc1ccc(cc1)OCC(CNC(C)C)O
• InChI: InChI=1S/C13H19NO3/c1-10(2)14-7-12(16)9-17-13-5-3-11(8-15)4-6-13/h3-6,8,10,12,14,16H,7,9H2,1-2H3
• InChIKey: BGHLBXLHZRCXRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-hydroxy-3-[(propan-2-yl)amino](^2H₅)propoxy}benzaldehyde
• IUPAC传统名: 4-[2-hydroxy-3-(isopropylamino)(^2H₅)propoxy]benzaldehyde
• 别名: p-[2-Hydroxy-3-(isopropylamino)propoxy]benzaldehyde-d5; H 128/80-d5; 4-[2-Hydroxy-3-[(1-methylethyl)amino]propoxy]benzaldehyde-d5

登记号

• PubChem SID: 164226712
• PubChem CID: 71749139

理论计算性质

• Acid pKa: 14.087887
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8747237
• LogD (pH = 7.4): -0.8277556
• Log P: 1.3067216
• 摩尔折射率: 66.9595 cm^3
• 极化性: 26.092844 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - H946737

A Labelled metoprolol impurity .

参考文献

• Baldwin, J.J., et al.: J. Med. Chem., 29, 1065 (1986)
• Ravelet, C., et al.: J. Sep. Sci., 29, 1322 (1986)