(isoquinolinecarboxylato)copper(II) | 57596-16-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 异喹啉及其衍生物
• 英文名称: (isoquinolinecarboxylato)copper(II)
• 英文别名: Copper;isoquinoline-1-carboxylate
• CAS: 57596-16-4
• 化学式: C₂₀H₁₂CuN₂O₄
• 分子量: 407.872
• InChiKey: HYCINDAZZIFETJ-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  1.19
• 重原子数：
  27
• 可旋转键数：
  0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  106
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  盐酸 、 新铜试剂 、 (isoquinolinecarboxylato)copper(II) 以 甲醇 、 N,N-二甲基乙酰胺 为溶剂， 生成 chloro(2,9-dimethyl-1,10-phenanthroline-N,N')(isoquinoline-1-carboxylato-O,N)copper(II)
  参考文献：
  名称：

  Chloro(2,9-dimethyl-1,10-phenanthroline-N,N′)(isoquinoline-1-carboxylato-O,N)copper(II)

  摘要：

  The asymmetric unit of the title compound, [CuCl(C10H6NO2)(C14H12N2)], contains two monomeric copper molecules, A and B. Each Cu atom is coordinated to one 2,9-dimethyl-1,10-phenanthroline (neocuproine) ligand via both N atoms, to one isoquinoline-1-carboxylate anion (IQC(-)) via the N and one O atom, and to one Cl- anion. The environment of the Cu atom is approximately square pyramidal, with the apical position occupied by an N atom of neocuproine. In molecule A, the Cu atom is 0.301 (1) Angstrom above the basal plane; this distance is 0.316 (1) Angstrom in molecule B. The crystal packing is characterized by several hydrogen bonds.

  DOI：

  10.1107/s0108270101011799