N,N,N'N'-tetrakis-((N-2-hydroxyethyl)-2-benzimidazolylmethyl)-2-hydroxy-1,3-diaminopropane | 286832-15-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并咪唑类
• 英文名称: N,N,N'N'-tetrakis-((N-2-hydroxyethyl)-2-benzimidazolylmethyl)-2-hydroxy-1,3-diaminopropane
• 英文别名: 1,3-Bis[bis[[1-(2-hydroxyethyl)benzimidazol-2-yl]methyl]amino]propan-2-ol
• CAS: 286832-15-3
• 化学式: C₄₃H₅₀N₁₀O₅
• 分子量: 786.934
• InChiKey: DFFHBWABNRBNTI-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.9
• 重原子数：
  58
• 可旋转键数：
  20
• 环数：
  8.0
• sp3杂化的碳原子比例：
  0.35
• 拓扑面积：
  179
• 氢给体数：
  5
• 氢受体数：
  11

反应信息

• 作为反应物：
  描述：

  N,N,N'N'-tetrakis-((N-2-hydroxyethyl)-2-benzimidazolylmethyl)-2-hydroxy-1,3-diaminopropane 、 sodium acetate 、 copper(II) perchlorate 、 乙腈 以 乙醇 、 乙腈 为溶剂， 以43%的产率得到[(μ-acetate)(N,N,N',N'-tetrakis((N-2-hydroxyethyl)-2-benzimidazolylmethyl)-2-alkoxo-1,3-diaminopropane)dicopper(II)]perchlorate*CH3CN
  参考文献：
  名称：

  New functional models for catechol oxidases

  摘要：

  The new dinuclear copper(II) complexes [Cu-2(L1)(mu-OAc)](ClO4)(2). CH3CN (1), [Cu-2(L2)(CH3CN)(2)](ClO4)(4). C2H5OH (2), [Cu-2(L3)(2)(CH3CN)(2)](PF6)(2) (3) and [Cu-2(L4)(2)](PF6)(2). CH2Cl2 (4) were prepared with the ligands N,N,N',N'-tetrakis((N-2-hydroxy-ethyl)-2-benzimidazolylmethyl)-2-hydroxy-1,3-diaminopropane HL1, N,N,N',N'-tetrakis (2-methylimidazolyl)-2-hydroxy-1,3-diaminopropane HL2, (2-pyridylmethyl)(1-hydroxypropyl)amine HL3 and (2-hydroxybenzyl)(N,N-dimethylpropyl)amine HL4. All complexes were characterized by X-ray structure determination, revealing dinuclear cations and perchlorate or hexafluorophosphate counter ions. In the complex cations the two copper(II) atoms show different coordination spheres with N4O, N3O2 or N2O2 donor sets and different bridging systems. The Cu ... Cu distances vary from 2.918(2) to 4.756(2) Angstrom. The catalytic performance of the oxidation of 3,5-di-tert-butylcatechol to quinone was studied using UV-Vis absorption spectra methods. Complex 3 exhibits the highest activity with a turnover number of 32 h(-1) while the other compounds show lower rates of oxidation. A kinetic treatment on the basis of the Michaelis-Menten model was applied. (C) 2000 Elsevier Science S.A. All rights reserved.

  DOI：

  10.1016/s0020-1693(99)00553-8

文献信息

• US7335629B2
  申请人：——

  公开号：US7335629B2

  公开（公告）日：2008-02-26
• New functional models for catechol oxidases
  作者：Pavel Gentschev、Niclas Möller、Bernt Krebs

  DOI：10.1016/s0020-1693(99)00553-8

  日期：2000.4

  The new dinuclear copper(II) complexes [Cu-2(L1)(mu-OAc)](ClO4)(2). CH3CN (1), [Cu-2(L2)(CH3CN)(2)](ClO4)(4). C2H5OH (2), [Cu-2(L3)(2)(CH3CN)(2)](PF6)(2) (3) and [Cu-2(L4)(2)](PF6)(2). CH2Cl2 (4) were prepared with the ligands N,N,N',N'-tetrakis((N-2-hydroxy-ethyl)-2-benzimidazolylmethyl)-2-hydroxy-1,3-diaminopropane HL1, N,N,N',N'-tetrakis (2-methylimidazolyl)-2-hydroxy-1,3-diaminopropane HL2, (2-pyridylmethyl)(1-hydroxypropyl)amine HL3 and (2-hydroxybenzyl)(N,N-dimethylpropyl)amine HL4. All complexes were characterized by X-ray structure determination, revealing dinuclear cations and perchlorate or hexafluorophosphate counter ions. In the complex cations the two copper(II) atoms show different coordination spheres with N4O, N3O2 or N2O2 donor sets and different bridging systems. The Cu ... Cu distances vary from 2.918(2) to 4.756(2) Angstrom. The catalytic performance of the oxidation of 3,5-di-tert-butylcatechol to quinone was studied using UV-Vis absorption spectra methods. Complex 3 exhibits the highest activity with a turnover number of 32 h(-1) while the other compounds show lower rates of oxidation. A kinetic treatment on the basis of the Michaelis-Menten model was applied. (C) 2000 Elsevier Science S.A. All rights reserved.