4-(4-nitrophenyl)piperazinium 4-(4-nitrophenyl)piperazine-1-carbodithioate | 1169605-02-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪烷类
• 英文名称: 4-(4-nitrophenyl)piperazinium 4-(4-nitrophenyl)piperazine-1-carbodithioate
• CAS: 1169605-02-0
• 化学式: C₁₀H₁₃N₃O₂*C₁₁H₁₃N₃O₂S₂
• 分子量: 490.607
• InChiKey: ZELJJZOFIKYTTG-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.94
• 重原子数：
  33.0
• 可旋转键数：
  4.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.38
• 拓扑面积：
  108.03
• 氢给体数：
  2.0
• 氢受体数：
  8.0

反应信息

• 作为反应物：
  描述：

  4-(4-nitrophenyl)piperazinium 4-(4-nitrophenyl)piperazine-1-carbodithioate 、 二丁基二氯化锡 以 甲醇 为溶剂， 以77%的产率得到chlorobis(n-butyl)(4-(4-nitrophenyl)piperazine-1-carbodithioato)tin(IV)
  参考文献：
  名称：

  Synthesis, characterization and DNA binding studies of penta- and hexa-coordinated diorganotin(IV) 4-(4-nitrophenyl)piperazine-1-carbodithioates

  摘要：

  Two chlorodiorganotin(IV) complexes with general formula R2SnClL (R = n-C4H9 (1) and C2H5 (2) and a diphenyltin( IV) derivative with general formula Ph2SnL2 (3), where L = 4-(4-nitrophenyl)piperazine-1-carbodithioate ligand, were prepared and characterized by elemental analysis, Raman, FT-IR, multinuclear NMR (H-1, C-13 and Sn-119) and mass spectrometry. On the basis of spectroscopic data the effective coordination number of Sn atom was found five (1 and 2) and six (3) both in solution and solid state. Electrochemical, kinetic and thermodynamic parameters of complexes 1-3, interacting with DNA were evaluated by cyclic voltammetry. The linearity of the plots between the peak current (I) and the square root of the scan rate (nu(1/2)) indicated the electrochemical processes to be diffusion controlled. The diffusion coefficients of the free (D-f) and DNA bound forms (D-b), standard rate constants (k(s)) and charge transfer coefficients (alpha) were determined by the application of Randle-Sevcik, Nicholson and Kochi equations. The values of binding constant and binding site size were evaluated from voltammetric data. The results revealed the following increasing order of binding strength: 1 (5.4 x 10(3)) < 3 (8.4 x 10(3)) < 2 (1.24 x 10(4)) M (1). The UV-Vis spectroscopic data also indicated the same order of binding strength. Furthermore, the binding mode was suggested on the base of shift in peak potential (CV) and absorption maxima (UV-Vis spectroscopy). (c) 2009 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.jorganchem.2009.01.047
• 作为产物：
  描述：

  二硫化碳 、 1-(4-硝基苯基)哌嗪 以 甲醇 为溶剂， 以83%的产率得到4-(4-nitrophenyl)piperazinium 4-(4-nitrophenyl)piperazine-1-carbodithioate
  参考文献：
  名称：

  新型三有机锡（IV）二硫代羧酸盐与DNA的合成，光谱表征，X射线结构和结合参数的评估

  摘要：

  三个新的三有机锡（IV）dithiocarboxylates（1 - 3）与通式R 3 SNL，其中R = C 4 H ^ 9（1），C 6 H ^ 11（2），C 6 H ^ 5（3）和L = 4-已合成并通过元素分析，拉曼光谱，FT-IR，多核NMR（1 H，13 C和119 Sn）和质谱法对（4-硝基苯基）哌嗪-1-碳二硫代酸酯进行了合成和表征。配合物3的晶体结构证实Sn原子周围的三角双锥体几何形状失真。化合物的相互作用1 - 3与DNA通过循环伏安法（CV）和UV-VIS光谱法研究。CV的正峰值电位移动和光谱学中的减色效应证明了相互作用的嵌入模式。结果表明结合亲和力按以下顺序变化：1  >  3  >  2。

  DOI：

  10.1016/j.ejmech.2009.04.031

文献信息

• Synthesis, characterization and DNA binding studies of penta- and hexa-coordinated diorganotin(IV) 4-(4-nitrophenyl)piperazine-1-carbodithioates
  作者：Zia-ur-Rehman、Afzal Shah、Niaz Muhammad、Saqib Ali、Rumana Qureshi、Ian Sydney Butler

  DOI：10.1016/j.jorganchem.2009.01.047

  日期：2009.6

  Two chlorodiorganotin(IV) complexes with general formula R2SnClL (R = n-C4H9 (1) and C2H5 (2) and a diphenyltin( IV) derivative with general formula Ph2SnL2 (3), where L = 4-(4-nitrophenyl)piperazine-1-carbodithioate ligand, were prepared and characterized by elemental analysis, Raman, FT-IR, multinuclear NMR (H-1, C-13 and Sn-119) and mass spectrometry. On the basis of spectroscopic data the effective coordination number of Sn atom was found five (1 and 2) and six (3) both in solution and solid state. Electrochemical, kinetic and thermodynamic parameters of complexes 1-3, interacting with DNA were evaluated by cyclic voltammetry. The linearity of the plots between the peak current (I) and the square root of the scan rate (nu(1/2)) indicated the electrochemical processes to be diffusion controlled. The diffusion coefficients of the free (D-f) and DNA bound forms (D-b), standard rate constants (k(s)) and charge transfer coefficients (alpha) were determined by the application of Randle-Sevcik, Nicholson and Kochi equations. The values of binding constant and binding site size were evaluated from voltammetric data. The results revealed the following increasing order of binding strength: 1 (5.4 x 10(3)) < 3 (8.4 x 10(3)) < 2 (1.24 x 10(4)) M (1). The UV-Vis spectroscopic data also indicated the same order of binding strength. Furthermore, the binding mode was suggested on the base of shift in peak potential (CV) and absorption maxima (UV-Vis spectroscopy). (c) 2009 Elsevier B.V. All rights reserved.
• Synthesis, spectroscopic characterization, X-ray structure and evaluation of binding parameters of new triorganotin(IV) dithiocarboxylates with DNA
  作者：Zia-ur Rehman、Afzal Shah、Niaz Muhammad、Saqib Ali、Rumana Qureshi、Auke Meetsma、Ian Sydney Butler

  DOI：10.1016/j.ejmech.2009.04.031

  日期：2009.10

  Three new triorganotin(IV) dithiocarboxylates (1–3) with general formula R3SnL, where R = C4H9 (1), C6H11 (2), C6H5 (3) and L = 4-(4-nitrophenyl)piperazine-1-carbodithioate, have been synthesized and characterized by elemental analysis, Raman, FT-IR, multinuclear NMR (1H, 13C and 119Sn) and mass spectrometry. The crystal structure of complex 3 confirmed distorted trigonal-bipyramidal geometry around

  三个新的三有机锡（IV）dithiocarboxylates（1 - 3）与通式R 3 SNL，其中R = C 4 H ^ 9（1），C 6 H ^ 11（2），C 6 H ^ 5（3）和L = 4-已合成并通过元素分析，拉曼光谱，FT-IR，多核NMR（1 H，13 C和119 Sn）和质谱法对（4-硝基苯基）哌嗪-1-碳二硫代酸酯进行了合成和表征。配合物3的晶体结构证实Sn原子周围的三角双锥体几何形状失真。化合物的相互作用1 - 3与DNA通过循环伏安法（CV）和UV-VIS光谱法研究。CV的正峰值电位移动和光谱学中的减色效应证明了相互作用的嵌入模式。结果表明结合亲和力按以下顺序变化：1  >  3  >  2。