trans-bis(isoquinoline-3-carboxylato-κ2-N,O)bis(methanol-κO)copper(II) | 769163-84-0

• 分子结构分类: 有机化合物 - 苯类化合物 - 萘
• 英文名称: trans-bis(isoquinoline-3-carboxylato-κ2-N,O)bis(methanol-κO)copper(II)
• 英文别名: Copper;isoquinoline-3-carboxylate;methanol
• CAS: 769163-84-0
• 化学式: C₂₂H₂₀CuN₂O₆
• 分子量: 471.957
• InChiKey: QKTAMUJXALUPFS-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  0.41
• 重原子数：
  31
• 可旋转键数：
  0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.09
• 拓扑面积：
  147
• 氢给体数：
  2
• 氢受体数：
  8

反应信息

• 作为产物：
  描述：

  甲醇 、 异喹啉-3-甲酸 、 copper(II) choride dihydrate 以 甲醇 为溶剂， 生成 trans-bis(isoquinoline-3-carboxylato-κ2-N,O)bis(methanol-κO)copper(II)
  参考文献：
  名称：

  Cobalt(II), nickel(II) and copper(II) complexes of isoquinoline-3-carboxylate

  摘要：

  The crystal structures of the title complexes, namely trans-bis-(isoquinoline-3-carboxylato-kappa(2) N,O)bis(methanol-kappaO)cobalt(II), [Co(C10H6NO2)(2)(CH3OH)(2)], and the corresponding nickel( II) and copper(II) complexes, [Ni(C10H6NO2)(2)-(CH3OH)(2)] and [Cu(C10H6NO2)(2)(CH3OH)(2)], are isomorphous and contain metal ions at centres of inversion. The three compounds have the same distorted octahedral coordination geometry, and each metal ion is bonded by two quinoline N atoms, two carboxylate O atoms and two methanol O atoms. Two isoquinoline-3-carboxylate ligands lie in trans positions, forming the equatorial plane, and the two methanol ligands occupy the axial positions. The complex molecules are linked together by O-H...O hydrogen bonds between the methanol ligands and neighbouring carboxylate groups.

  DOI：

  10.1107/s0108270104012636