Ru(3-hydroxy-2-methylpyran-4-onate)2(DMSO)2 | 188349-57-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 杂芳族化合物
• 英文名称: Ru(3-hydroxy-2-methylpyran-4-onate)2(DMSO)2
• 英文别名: 2-methyl-4-oxopyran-3-olate;methylsulfinylmethane;ruthenium(2+)
• CAS: 188349-57-7
• 化学式: C₁₆H₂₂O₈RuS₂
• 分子量: 507.548
• InChiKey: QXQSJQHLMQFPDA-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  0.03
• 重原子数：
  27
• 可旋转键数：
  0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.38
• 拓扑面积：
  171
• 氢给体数：
  0
• 氢受体数：
  10

反应信息

• 作为产物：
  描述：

  dichlorotetrakis(dimethylsulfoxide)ruthenium(II) 、 potassium maltolate 以 乙醇 为溶剂， 以53%的产率得到Ru(3-hydroxy-2-methylpyran-4-onate)2(DMSO)2
  参考文献：
  名称：

  Ruthenium(II) Sulfoxide−Maltolato and −Nitroimidazole Complexes:  Synthesis and MTT Assay

  摘要：

  Ru-II sulfoxide-maltolato complexes, Ru(ma)(2)(L)(2) (L = DMSO (1a) and TMSO (1b) or L-2 = BESE (1c)), were synthesized, as well as the analogous ethylmaltolato derivatives, Ru(etma)(2)(L)(2) (2a-c) (ma = 3-hydroxy-2-methylpyran-4-onate, etma = 2-ethyl-3-hydroxypyran-4-onate, TMSO = tetramethylene sulfoxide, BESE = 1,2-bis(ethylsulfinyl)ethane). A Ru-II bidentate sulfoxide-metronidazole complex, RuCl(BESE)(metro)2 (3), was also synthesized (metro = metronidazole = 2-methyl-5-nitroimidazole-1-ethanol), The complexes were characterized generally by H-1 NMR, UV-vis, and IR spectroscopies, as well as MS, elemental analysis, solution conductivity, and cyclic voltammetry. The molecular structures of Ru(ma)(2)(S,R-BESE) (1c) and trans-RuCl2(R,R-BESE)(metro)(2) (3) were determined by X-ray crystallography. All sulfoxide ligands are S-bonded. The complexes were tested against human breast cancer cells (MDA-MB-435S) using an in vitro MTT assay, a colorimetric determination of cell viability: 2a,b exhibit the lowest IC50 values of 190 +/- 10 and 220 +/- 10 muM, respectively. Cisplatin exhibits an IC50 value of 30 +/- 5 muM.

  DOI：

  10.1021/ic030119j