| 39824-47-0

• 分子结构分类: 有机化合物 - 有机氧化合物
• CAS: 39824-47-0
• 化学式: C₆H₄NO₃*C₃₆H₆₀O₃₀
• 分子量: 1110.96
• InChiKey: GPOHLPNJLJWONP-HAPKRNSXSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  -12.39
• 重原子数：
  76.0
• 可旋转键数：
  7.0
• 环数：
  23.0
• sp3杂化的碳原子比例：
  0.86
• 拓扑面积：
  541.1
• 氢给体数：
  18.0
• 氢受体数：
  33.0

反应信息

• 作为反应物：
  描述：

  在 sodium hydroxide 、 磷酸 作用下， 以 水 为溶剂， 生成 4-硝基苯酚阴离子 、 α-环糊精
  参考文献：
  名称：

  Capillary Electrophoresis as a Method for Determining Binding Constants: Application to the Binding of Cyclodextrins and Nitrophenolates

  摘要：

  For analytes involved in dynamic equilibrium processes, capillary electrophoresis is a powerful method of determining binding constants. Equilibrium constants from capillary electrophoresis for the binding of nitrophenolates to alpha-cyclodextrin show good agreement with literature values obtained using calorimetric and spectroscopic methods, confirming capillary electrophoresis as a viable method. We show that it is imperative to make viscosity corrections, to study the full binding range, and to use an algorithm which calculates the concentration of free cyclodextrin rather than the total cyclodextrin concentration. Binding constants for analytes in a complex mixture can be determined simultaneously. The methods have been applied to 2-, 3-, and 4-nitrophenolates with native and derivatized alpha- and beta-cyclodextrins, and results provide insight into the binding process. Data analysis methods for capillary electrophoresis are also successfully applied to liquid chromatography with the use of the same selector as mobile phase additive.

  DOI：

  10.1021/j100011a065
• 作为产物：
  描述：

  4-硝基苯酚阴离子 、 α-环糊精 在 sodium hydroxide 、 磷酸 作用下， 以 水 为溶剂， 生成
  参考文献：
  名称：

  Capillary Electrophoresis as a Method for Determining Binding Constants: Application to the Binding of Cyclodextrins and Nitrophenolates

  摘要：

  For analytes involved in dynamic equilibrium processes, capillary electrophoresis is a powerful method of determining binding constants. Equilibrium constants from capillary electrophoresis for the binding of nitrophenolates to alpha-cyclodextrin show good agreement with literature values obtained using calorimetric and spectroscopic methods, confirming capillary electrophoresis as a viable method. We show that it is imperative to make viscosity corrections, to study the full binding range, and to use an algorithm which calculates the concentration of free cyclodextrin rather than the total cyclodextrin concentration. Binding constants for analytes in a complex mixture can be determined simultaneously. The methods have been applied to 2-, 3-, and 4-nitrophenolates with native and derivatized alpha- and beta-cyclodextrins, and results provide insight into the binding process. Data analysis methods for capillary electrophoresis are also successfully applied to liquid chromatography with the use of the same selector as mobile phase additive.

  DOI：

  10.1021/j100011a065

文献信息

• Kinetics and thermodynamics of inclusion of p-nitrophenolate with .alpha.-cyclodextrin measured with pulse voltammetry
  作者：Michael J. Nuwer、John J. O'Dea、Janet G. Osteryoung

  DOI：10.1021/j100177a083

  日期：1991.11

  The rate constants and formal equilibrium constant are determined for inclusion of p-nitrophenolate anion into alpha-cyclodextrin at pH = 13.5, where alpha-cyclodextrinm is 82% dissociated to the basic (anionic) form. The conditional dissociation constant is 2.99 x 10(-3) M (at 20-degrees-C), about an order of magnitude larger than the value reported for pH 11, where alpha-cyclodextrin is completely in the acid form. This observation illustrates the importance of Coulombic interactions in substrate-receptor interactions. The values of rate constants, determined from a nonlinear least-squares analysis of the shape of square-wave voltammograms, are k(f) = 3.5 x 10(5) S-1 and k(b) = 1.2 x 10(8) S-1 M-1 at 20-degrees-C. This type of analysis is typically precluded by distortion of wave shape due to adsorption of cyclodextrin on the mercury electrode. This artifact was eliminated by optimization of voltammetric parameters and by competitive adsorption of tetramethylammonium ion. Values of diffusion coefficients of p-nitrophenolate in the complexed and uncomplexed forms are 3.28 x 10(-6) and 1.05 x 10(-5) cm-2 s-1, respectively.