| 1612874-53-9

• 分子结构分类: 有机化合物 - 有机氧化合物
• CAS: 1612874-53-9
• 化学式: C₆H₅N₃O₄*C₄₂H₇₀O₃₅
• 分子量: 1318.12
• InChiKey: DUBZUMNDXNACLI-ZQOBQRRWSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -14.15
• 重原子数：
  90.0
• 可旋转键数：
  9.0
• 环数：
  22.0
• sp3杂化的碳原子比例：
  0.88
• 拓扑面积：
  666.35
• 氢给体数：
  22.0
• 氢受体数：
  40.0

反应信息

• 作为产物：
  描述：

  β-环糊精 、 2,4-二硝基苯胺 以 乙醇 、 水 为溶剂， 反应 48.0h， 生成
  参考文献：
  名称：

  Studies on inclusion complexes of 2,4-dinitrophenol, 2,4-dinitroaniline, 2,6-dinitroaniline and 2,4-dinitrobenzoic acid incorporated with β-cyclodextrin used for a novel UV absorber for ballpoint pen ink

  摘要：

  不同二硝基化合物如2,4-二硝基苯酚、2,4-二硝基苯胺、2,6-二硝基苯胺和2,4-二硝基苯甲酸与β-环糊精形成的包合物在低于400纳米波长区域出现了紫外吸收带，这些二硝基芳香化合物的包合物组合能提升圆珠笔墨水对光降解的紫外防护性能。包合物的形成通过傅里叶变换红外光谱（FT-IR）、核磁共振氢谱（1H NMR）和二维旋转坐标系核磁共振谱（2D ROESY NMR）进行了表征。这些包合物的紫外防护性能通过计算其防晒指数并进行了讨论。通过紫外-可见光谱方法验证了圆珠笔墨水的稳定性。

  DOI：

  10.1007/s10847-013-0304-3

文献信息

• Preparation and characterizations of solid/aqueous phases inclusion complex of 2,4-dinitroaniline with β-cyclodextrin
  作者：Thambusamy Stalin、Krishnan Srinivasan、Krishnamoorthy Sivakumar、S. Radhakrishnan

  DOI：10.1016/j.carbpol.2014.01.091

  日期：2014.7

  The formation of host-guest inclusion complex of 2,4-dinitroaniline (2,4-DNA) with nano-hydrophobic cavity of beta-cyclodextrin (beta-CD) in solution phase were studied by UV-visible spectrophotometer and electrochemical method (Cyclic Voltammetry, CV). The prototropic behaviors of 2,4-DNA with and without beta-CD was studied by spectrophotometrically. The binding constant of the inclusion complex at 303 K was calculated using Benesi-Hildebrand plot and thermodynamic parameter (Delta G) were also calculated. The inclusion complex formation between beta-CD and 2,4-DNA was confirmed by H-1 NMR, 2D ROESY NMR, FT-IR, XRD and SEM analysis. The 2,4-DNA:beta-CD inclusion complex was obtained by molecular docking studies and it was good correlation with the results obtained through experimental methods. (C) 2014 Elsevier Ltd. All rights reserved.