6,8–di-tert-butyl-3,4-dihydro-3-(2-(piperazin-1-yl)ethyl)-2H-benzo[e][1,3]oxazine | 1428241-64-8

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: 6,8–di-tert-butyl-3,4-dihydro-3-(2-(piperazin-1-yl)ethyl)-2H-benzo[e][1,3]oxazine
• 英文别名: 6,8-di-tert-butyl-3,4-dihydro-3-(2-(piperazin-1-yl)ethyl)-2H-benzo[e][1,3]oxazine
• CAS: 1428241-64-8
• 化学式: C₂₂H₃₇N₃O
• 分子量: 359.555
• InChiKey: KHYBBNDENGRIJV-UHFFFAOYSA-N

物化性质

• 沸点：
  428.1±45.0 °C(Predicted)
• 密度：
  1.001±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.34
• 重原子数：
  26.0
• 可旋转键数：
  3.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.73
• 拓扑面积：
  27.74
• 氢给体数：
  1.0
• 氢受体数：
  4.0

反应信息

• 作为产物：
  描述：

  2,4-ditert-butyl-6-{4-[2-(6,8-ditert-butyl-4H-benzo[e][1,3]oxazin-3-yl)-ethyl]piperazin-1-ylmethyl}phenol 、 copper(II) perchlorate hexahydrate 、 乙腈 反应 1.0h， 以70%的产率得到6,8–di-tert-butyl-3,4-dihydro-3-(2-(piperazin-1-yl)ethyl)-2H-benzo[e][1,3]oxazine
  参考文献：
  名称：

  Formation of a Cu(II)–phenoxyl radical complex from a Cu(II)–phenolate complex: A new model for galactose oxidase

  摘要：

  A new N3O type tetradentate ligand (HL) [2,4-di-tert-butyl-6-((4-(2-(6,8-di-tert-butyl-2H-benzo[e] [1,3]oxazin-3(4H)-yl)ethyl)piperazin-1-yl)methyl)phenol] and its complex [CuL(CH3OH)]ClO4 (CH3OH) have been synthesised. The complex has been crystallographically and spectroscopically characterised. It has been noticed that in the presence of acetonitrile the Cu(II) centers in the complex undergo reduction with a concomitant oxidation of the ligand. EPR and UV-Vis spectroscopic studies of the complex in acetonitrile indicate that this disproportionation proceeds via the formation of a Cu(II)-phenoxyl intermediate. The Cu(II)-phenoxyl complex is found to be stable in methanol in the presence of base. The oxidised products of the ligand are isolated and characterized. The paramagnetic centers in the Cu(II)-phenoxyl complexes were found to be weakly ferromagnetically coupled. (C) 2013 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.poly.2012.12.036