mer-[Ru(III)Cl3(1,2,4-triazole)3]*H2O | 866530-64-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: mer-[Ru(III)Cl3(1,2,4-triazole)3]*H2O
• 英文别名: ruthenium(3+);4H-1,2,4-triazole;trichloride;hydrate
• CAS: 866530-64-5
• 化学式: C₆H₉Cl₃N₉Ru*H₂O
• 分子量: 432.642
• InChiKey: ZDJGTBFUNQBXQV-UHFFFAOYSA-K

计算性质

• 辛醇/水分配系数(LogP)：
  -10.4
• 重原子数：
  20
• 可旋转键数：
  0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  126
• 氢给体数：
  4
• 氢受体数：
  10

反应信息

• 作为反应物：
  描述：

  1H-1,2,4-三唑 、 mer-[Ru(III)Cl3(1,2,4-triazole)3]*H2O 以 melt 为溶剂， 以40%的产率得到trans-[Ru(III)Cl2(1,2,4-triazole)4]Cl
  参考文献：
  名称：

  Tuning of Redox Properties for the Design of Ruthenium Anticancer Drugs:  Part 2. Syntheses, Crystal Structures, and Electrochemistry of Potentially Antitumor [Ru^III/IICl_6-n(Azole)_n]^z (n = 3, 4, 6) Complexes

  摘要：

  A series of mixed chloro-azole ruthenium complexes with potential antitumor activity, viz., rner-[(RuCl3)-Cl-III(azole)(3)] (B), trans[(RuCl2)-Cl-III(azole)(4)]Cl (C), trans-[(RuCl2)-Cl-II(azole)(4)] (D), and [Ru-II(azole)(6)](SO3CF3)(2) (E), where azole = 1-butylimidazole (1), imidazole (2), benzimidazole (3), 1-methyl-1,2,4-triazole (4), 4-methylpyrazole (5), 1,2,4-triazole (6), pyrazole (7), and indazole (8), have been prepared as a further development of anticancer drugs with the general formula [RuCl4(azole)(2)](-) (A). These compounds were characterized by elemental analysis, IR spectroscopy, electronic spectra, electrospray mass spectrometry, and X-ray crystallography. The electrochemical behavior has been studied in detail in DMF, DMSO, and aqueous media using cyclic voltammetry, square wave voltammetry, and controlled potential electrolysis. Compounds B and a number of C complexes exhibit one Ru-III/Ru-II reduction, followed, at a sufficiently long time scale, by metal dechlorination on solvolysis. The redox potential values in organic media agree with those predicted by Lever's parametrization method, and the yet unknown E-L parameters were estimated for 1 (E-L = 0.06 V), 3 (E-L = 0.10 V), 4 (E-L = 0.17 V), and 5 (E-L = 0.18 V). The E-L values for the azole ligands 1-8 correlate linearly with their basicity (pK(a) value of the corresponding azolium acid H2L+). In addition, a logarithmic dependence between the homogeneous rate constants for the reductively induced stepwise replacement of chloro ligands by solvent molecules and the Ru-III/Ru-II redox potentials was observed. Lower E-1/2 values (higher net electron donor character of the ligands) result in enhanced kinetic rate constants of solvolysis upon reduction. The effect of the net charge on the Ru-III/Ru-II redox potentials in water is tentatively explained by the application of the Born equation. In addition, the pH-dependent electrochemical behavior of trans-[RuCl2(1,2,4-triazole)(4)]Cl is discussed.

  DOI：

  10.1021/ic0503737
• 作为产物：
  描述：

  1H-1,2,4-三唑 、 水 、 以 盐酸 为溶剂， 以35%的产率得到mer-[Ru(III)Cl3(1,2,4-triazole)3]*H2O
  参考文献：
  名称：

  Tuning of Redox Properties for the Design of Ruthenium Anticancer Drugs:  Part 2. Syntheses, Crystal Structures, and Electrochemistry of Potentially Antitumor [Ru^III/IICl_6-n(Azole)_n]^z (n = 3, 4, 6) Complexes

  摘要：

  A series of mixed chloro-azole ruthenium complexes with potential antitumor activity, viz., rner-[(RuCl3)-Cl-III(azole)(3)] (B), trans[(RuCl2)-Cl-III(azole)(4)]Cl (C), trans-[(RuCl2)-Cl-II(azole)(4)] (D), and [Ru-II(azole)(6)](SO3CF3)(2) (E), where azole = 1-butylimidazole (1), imidazole (2), benzimidazole (3), 1-methyl-1,2,4-triazole (4), 4-methylpyrazole (5), 1,2,4-triazole (6), pyrazole (7), and indazole (8), have been prepared as a further development of anticancer drugs with the general formula [RuCl4(azole)(2)](-) (A). These compounds were characterized by elemental analysis, IR spectroscopy, electronic spectra, electrospray mass spectrometry, and X-ray crystallography. The electrochemical behavior has been studied in detail in DMF, DMSO, and aqueous media using cyclic voltammetry, square wave voltammetry, and controlled potential electrolysis. Compounds B and a number of C complexes exhibit one Ru-III/Ru-II reduction, followed, at a sufficiently long time scale, by metal dechlorination on solvolysis. The redox potential values in organic media agree with those predicted by Lever's parametrization method, and the yet unknown E-L parameters were estimated for 1 (E-L = 0.06 V), 3 (E-L = 0.10 V), 4 (E-L = 0.17 V), and 5 (E-L = 0.18 V). The E-L values for the azole ligands 1-8 correlate linearly with their basicity (pK(a) value of the corresponding azolium acid H2L+). In addition, a logarithmic dependence between the homogeneous rate constants for the reductively induced stepwise replacement of chloro ligands by solvent molecules and the Ru-III/Ru-II redox potentials was observed. Lower E-1/2 values (higher net electron donor character of the ligands) result in enhanced kinetic rate constants of solvolysis upon reduction. The effect of the net charge on the Ru-III/Ru-II redox potentials in water is tentatively explained by the application of the Born equation. In addition, the pH-dependent electrochemical behavior of trans-[RuCl2(1,2,4-triazole)(4)]Cl is discussed.

  DOI：

  10.1021/ic0503737