aquacopper(II) N-[(1-methylimidazole-2-yl)methylene]-β-alaninate, hexafluorophosphate | 688790-53-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: aquacopper(II) N-[(1-methylimidazole-2-yl)methylene]-β-alaninate, hexafluorophosphate
• 英文别名: copper;3-[(1-methylimidazol-2-yl)methylideneamino]propanoate;hexafluorophosphate;hydrate
• CAS: 688790-53-6
• 化学式: C₈H₁₀N₃O₂*Cu*F₆P*H₂O
• 分子量: 406.712
• InChiKey: ZQRRBSMOEJDWDA-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
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• 重原子数：
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• 可旋转键数：
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• 环数：
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• sp3杂化的碳原子比例：
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• 拓扑面积：
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• 氢给体数：
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• 氢受体数：
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反应信息

• 作为产物：
  描述：

  sodium hexaflorophosphate 、 copper diacetate 、 1-甲基-1H-咪唑-2-甲醛 、 β-丙氨酸 在 NaOH 作用下， 以 甲醇 、 水 为溶剂， 以50%的产率得到aquacopper(II) N-[(1-methylimidazole-2-yl)methylene]-β-alaninate, hexafluorophosphate
  参考文献：
  名称：

  Synthesis, Crystal Structure, and Properties of Aquacopper(II) N‐[(1‐Methylimidazole‐2‐yl)‐methylene]‐β‐alaninate Hexafluorophosphate and Copper(II) N‐[(1‐Methylimidazole‐2‐yl)methyl]‐β‐alaninate Perchlorate

  摘要：

  Two Cu(II) complexes with polydentate ligands comprising imidazole and beta-alanine groups, N-[(1-methylimidazole-2-yl)methylene]-beta-alanine (HL1) and its reduced forms N-[(1-methylimidazole-2-yl)methyl]-beta-alanine (HL2), have been synthesized. The crystal structures of aquacopper(II) N-[(1-methylimidazole-2-yl)methylene]-beta-alaninate hexafluorophosphate [CuL1(H2O)]PF6 (1) and copper(II) N-[(1-methylimidazole-2-yl)methyl]-beta-alaninate perchlorate [CuL2] ClO4 (2) have been characterized by X-ray crystallography. The copper(II) atom in (1) shows square-pyramidal geometry and that in (2) shows squareplanar geometry. The carboxyl-CO2 group in both complexes behave in a syn-anti mode to bridge adjacent copper atoms to form one-dimensional chain. The electronic and redox properties of (1) and (2) are also discussed.

  DOI：

  10.1081/sim-120026548