1,3-bis[(4-methyl-5-imidazol-1-yl)ethylideneamino]propan-2-ol | 242485-85-4

• 英文名称: 1,3-bis[(4-methyl-5-imidazol-1-yl)ethylideneamino]propan-2-ol
• 英文别名: 1,3-bis[(5-methyl-1H-imidazol-4-yl)methylideneamino]propan-2-ol
• CAS: 242485-85-4
• 化学式: C₁₃H₁₈N₆O
• 分子量: 274.326
• InChiKey: MTGIIINMONBCDA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.1
• 重原子数：
  20
• 可旋转键数：
  6
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.38
• 拓扑面积：
  102
• 氢给体数：
  3
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  1,3-bis[(4-methyl-5-imidazol-1-yl)ethylideneamino]propan-2-ol 以 乙醇 、 水 为溶剂， 以69%的产率得到[Ni(1,3-bis[(4-methyl-5-imidazol-1-yl)ethylideneamino]propan-2-ol)(H2O)2](perchlorate)2
  参考文献：
  名称：

  Synthesis, structures and hydrolytic properties of metal complexes with 1,3-bis[(4-methyl-5-imidazol-1-yl)ethylideneamino]propan-2-ol

  摘要：

  Synthesis of a polydentate ligand comprising imidazole donors, 1,3-bis[(4-methyl-5-imidazol-1-yl)ethylideneamino]propan-2-ol (BIPO), and its Zn-II (1), Mn-II (2), Ni-II (3) and Cu-II (4) complexes are reported. Single-crystal structural analysis shows that complex 1 adopts a distorted square-pyramidal coordination geometry with the basal positions occupied by the four nitrogen atoms of a tetradentate BIPO ligand and the apical position by a water molecule, complexes 2 and 3 exhibit elongated octahedral coordination geometries with the axial positions occupied by a pair of aqua molecules, whereas complex 4 exhibits an elongated octahedral geometry with the axial positions occupied by an aqua molecule and a perchlorate oxygen atom. The crystal structures of the four complexes are discussed in relation to the preference of zinc ion in carbonic anhydrase, and suggest that in the presence of nitrogen donor ligands, Zn-II has a significant tendency to form a four- or five-coordination. Hydrolysis of 4-nitrophenyl acetate with complexes 1-3 shows that the k(obs) for complexes 1, 2 and 3 were 2.74 X 10(-2) +/- 0.01, 1.45 X 10(-2) +/- 0.01 and 0.98 X 10(-2) +/- 0.01 M-1 s(-1), respectively. (C) 1999 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0277-5387(99)00086-8