sodium 1,4-dimethyl-7-(3-tert-butyl-5-methoxy-2-hydroxybenzyl)-1,4,7-triazacyclononane | 261908-91-2

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: sodium 1,4-dimethyl-7-(3-tert-butyl-5-methoxy-2-hydroxybenzyl)-1,4,7-triazacyclononane
• CAS: 261908-91-2
• 化学式: C₂₀H₃₄N₃O₂*Na
• 分子量: 371.499
• InChiKey: SAJVTFBDNPVKQN-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  -1.25
• 重原子数：
  26.0
• 可旋转键数：
  3.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.7
• 拓扑面积：
  42.01
• 氢给体数：
  0.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  2,2,6,6-四甲基-3,5-庚二酮酸钾 、 cobalt(II) perchlorate hexahydrate 、 sodium 1,4-dimethyl-7-(3-tert-butyl-5-methoxy-2-hydroxybenzyl)-1,4,7-triazacyclononane 以 甲醇 为溶剂， 以45%的产率得到
  参考文献：
  名称：

  铬（III），锰（III），钴（III）和镍（II）的苯氧基自由基络合物

  摘要：

  摘要四齿单阴离子大环化合物1,4-二甲基-7-（3-叔丁基-5-甲氧基-2-羟基苄基）-1,4,7-三氮杂环壬烷，H（L1）和1,4-二异氰酸酯-二丙基7-（3,5-二叔丁基-2-羟基苄基）-1,4,7-三氮杂环壬烷H（L2）在双齿大肠菌素和1,3-二苯基-1存在下形成3-丙二酸酯，Ph2acac，1,3-二甲基-1,3-丙二酸酯，acac或1,3-二叔丁基-1,3-二酸酯，Bu2acac-，非常稳定的八面体配合物，具有二价或三价金属离子：[MIII（L1）（Ph2acac）]（ClO4）M = CoIII（1），CrIII（3），MnIII（7），GaIII（11）；[MII（L1）（Ph2acac）] M = NiII（9）； m ＝ NiII。[MIII（L2）（Bu2acac）]（ClO4）M = CoIII（2），CrIII（4），MnIII（8），GaIII（12），[MII（L1）（Bu2acac）]

  DOI：

  10.1016/s0020-1693(99)00314-x
• 作为产物：
  描述：

  聚合甲醛 、 叔丁基对羟基茴香醚 、 1,4-dimethyl-1,4,7-triazacyclononane 生成 sodium 1,4-dimethyl-7-(3-tert-butyl-5-methoxy-2-hydroxybenzyl)-1,4,7-triazacyclononane
  参考文献：
  名称：

  Phenoxyl Radical Complexes of Zinc(II)

  摘要：

  A series of phenoxyl radical complexes of zinc(II) have been generated in solution and, in one instance, isolated as solid material (5) in order to study their spectroscopic features by EPR, resonance Raman, and UV-vis spectroscopy. They serve as model complexes for the active form of the copper containing fungal enzyme galactose oxidase. The complexes [Zn((LH2)-H-1)]BF4 . H2O (1), [Zn((LH2)-H-2)]BF4 . H2O (2), [Zn((LH)-H-2)] (2a), [Zn(L-3)(Ph(2)acac)] (3), [Zn(L-4)(Ph(2)acac)] (4), and [Zn(L-4)(Me-acac)] (6) were synthesized from solutions of Zn(BF4)(2) . 4H(2)O and the corresponding ligand ((LH3)-H-1=1,4,7-tris(3,5-tert-butyl-2-hydroxybenzyl)-1,4,7-triazacyclonane; (LH3)-H-2=1,4,7-tris(3-tert-butyl-5-methoxy-2-hydroxybenzyl)-1,4,7-triazacyclonane; (LH)-H-3=1,4-dimethyl-7-(3,5-di-tert-butyl-2-hydroxybenzyl)-1,4,7-triazacyclononane; (LH)-H-4=1,4-dimethyl-7-(3-tert-butyl-5-methoxy-2-hydroxybenzyl)-1,4,7-triazacyclononane, Ph(2)acac(-)=1,3-diphenyl-1,3-propanedionate, and Me-acac(-)=3-methyl-2,4-pentanedionate). Complexes 2, 3.0.5 toluene.1n-hexane, and 4 were structurally characterized by single-crystal X-ray crystallography. An electrochemical investigation of these complexes in CH3CN and/or CH2Cl2 solution revealed that the coordinated phenolate ligands undergo reversible one-electron oxidations with formation of coordinated phenoxyl radicals. Synthetically, the microcrystalline, paramagnetic (mu(eff)=1.7 mu(B)), solid material of [Zn(L-4)(Ph(2)acac)]PF6 (5) was produced by one electron oxidation of 4 by 1 equiv of ferrocenium hexafluorophosphate in dry CH2Cl2. Oxidation of coordinated phenol pendent arms in 1, 2, and 2a occurs at significantly higher potentials and is irreversible. Electronic (UV-vis), electron paramagnetic resonance (EPR), and resonance Raman (RR) spectra of the radicals have been studied in solution and allow the description of the electronic structure of these coordinated phenoxyl radical complexes.

  DOI：

  10.1021/ja970417d