(ammine)(aqua)[N-(2,6-dimethylphenyl)-N-(carboxymethyl)glycinato-N,O,O'']copper(II) | 168480-38-4

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 肉桂酸及其衍生物
• 英文名称: (ammine)(aqua)[N-(2,6-dimethylphenyl)-N-(carboxymethyl)glycinato-N,O,O'']copper(II)
• 英文别名: 2,6-Dimethylphenyl(carboxymethyl)glycinatocopper(II)monoaquomonoammin；copper;azane;2-[N-(carboxylatomethyl)-2,6-dimethylanilino]acetate;hydrate
• CAS: 168480-38-4
• 化学式: C₁₂H₁₈CuN₂O₅
• 分子量: 333.831
• InChiKey: SSNUWEBMICESEP-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  -2.06
• 重原子数：
  20
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  85.5
• 氢给体数：
  2
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  (aqua)3[N-(2,6-dimethylphenyl)-N-(carboxymethyl)glycinato]copper(II) 、 氨 以 水 为溶剂， 生成 (ammine)(aqua)[N-(2,6-dimethylphenyl)-N-(carboxymethyl)glycinato-N,O,O'']copper(II)
  参考文献：
  名称：

  (Ammine)(aqua)[N-(2,6-dimethylphenyl)-N-(carboxymethyl)glycinato-N,O,O'']copper(II)

  摘要：

  The structure of the title compound [(ammine)(aqua)(2,6-dimethylphenyliminodiacetato-N,O,O '')copper(II)] consists of discrete neutral [CU(C12H13NO4)(H2O>(NH3)] molecules. The Cu atom is five-coordinate, with four short bonds formed with the N atom and two O atoms of the doubly deprotonated ligand and the N atom of the ammonia molecule. The water molecule is coordinated in an axial position at a longer distance. The coordination polyhedron can be described as a square-based pyramid with a small trigonal-bipyramidal distortion.

  DOI：

  10.1107/s0108270194015064