diaquabis(5-methoxycarbonyl-3,6-dimethyl-pyrazine-2-carboxylato-N(1),O)copper(II) | 205041-43-6

• 分子结构分类: 有机化合物 - 有机杂环化合物
• 英文名称: diaquabis(5-methoxycarbonyl-3,6-dimethyl-pyrazine-2-carboxylato-N(1),O)copper(II)
• 英文别名: Copper;5-methoxycarbonyl-3,6-dimethylpyrazine-2-carboxylate;dihydrate
• CAS: 205041-43-6
• 化学式: C₁₈H₂₂CuN₄O₁₀
• 分子量: 517.939
• InChiKey: UFXZFWBANRLGHS-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  -3.16
• 重原子数：
  33
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  186
• 氢给体数：
  2
• 氢受体数：
  14

反应信息

• 作为产物：
  描述：

  copper(II) perchlorate hexahydrate 、 dimethyl 3,6-dimethyl-pyrazine-2,5-dicarboxylate 以 水 为溶剂， 以67%的产率得到diaquabis(5-methoxycarbonyl-3,6-dimethyl-pyrazine-2-carboxylato-N(1),O)copper(II)
  参考文献：
  名称：

  Diaquabis(5-methoxycarbonyl-3,6-dimethylpyrazine-2-carboxylato-N¹,O)copper(II)

  摘要：

  The reaction of the bis(methyl ester) of 3,6-dimethylpyrazine-2,5-dicarboxylic acid with copper perchlorate leads to the formation of the centrosymmetric mononuclear complex [Cu(C9H9N2O4)(2)(H2O)(2)]. Two partially hydrolysed (ionized) ligands are coordinated, in a bidentate fashion, to the Cu atom. The Cu coordination sphere is completed by two water molecules, Symmetry-related molecules are linked by a strong hydrogen bond, involving the carbonyl O atom of the carboxylato group and the coordinated water molecules, to form a two-dimensional network.

  DOI：

  10.1107/s0108270197015643