2,4-ditert-butyl-6-{4-[2-(6,8-ditert-butyl-4H-benzo[e][1,3]oxazin-3-yl)-ethyl]piperazin-1-ylmethyl}phenol | 1428241-63-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并恶嗪类
• 英文名称: 2,4-ditert-butyl-6-{4-[2-(6,8-ditert-butyl-4H-benzo[e][1,3]oxazin-3-yl)-ethyl]piperazin-1-ylmethyl}phenol
• 英文别名: 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；2,4-Ditert-butyl-6-[[4-[2-(6,8-ditert-butyl-2,4-dihydro-1,3-benzoxazin-3-yl)ethyl]piperazin-1-yl]methyl]phenol；2,4-ditert-butyl-6-[[4-[2-(6,8-ditert-butyl-2,4-dihydro-1,3-benzoxazin-3-yl)ethyl]piperazin-1-yl]methyl]phenol
• CAS: 1428241-63-7
• 化学式: C₃₇H₅₉N₃O₂
• 分子量: 577.894
• InChiKey: LZGSYELWNQDSHA-UHFFFAOYSA-N

物化性质

• 沸点：
  590.7±50.0 °C(Predicted)
• 密度：
  1.024±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  9.3
• 重原子数：
  42
• 可旋转键数：
  9
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.68
• 拓扑面积：
  39.2
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  甲醇 、 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 以80.45%的产率得到
  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
• 作为产物：
  描述：

  N-氨乙基哌嗪 、 聚合甲醛 、 2,4-二叔丁基苯酚 在 三乙胺 作用下， 以 乙醇 、 水 为溶剂， 反应 48.0h， 以66.52%的产率得到2,4-ditert-butyl-6-{4-[2-(6,8-ditert-butyl-4H-benzo[e][1,3]oxazin-3-yl)-ethyl]piperazin-1-ylmethyl}phenol
  参考文献：
  名称：

  One-Pot Synthesis of Benzoxazines Through Mannich Condensations

  摘要：

  以2,4-二叔丁基苯酚、甲醛和不同胺类为原料，通过一锅法进行曼尼希缩合反应，合成了五种苯并恶嗪。通过元素分析、光谱和晶体结构测定对苯并嗪进行了表征。合成过程所需的时间相当少，五种苯并恶嗪中的三种是新的并且是首次报道。

  DOI：

  10.14233/ajchem.2014.16479

文献信息

• Formation of a Cu(II)–phenoxyl radical complex from a Cu(II)–phenolate complex: A new model for galactose oxidase
  作者：Rajib Kumar Debnath、Apurba Kalita、Pankaj Kumar、Biplab Mondal、Jatindra Nath Ganguli

  DOI：10.1016/j.poly.2012.12.036

  日期：2013.3

  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.
• One-Pot Synthesis of Benzoxazines Through Mannich Condensations
  作者：Rajib Kumar Debnath、Apurba Kalita、Biplab Mondal、Jatindra Nath Ganguli

  DOI：10.14233/ajchem.2014.16479

  日期：——

  Five benzoxazine were synthesized by Mannich condensation reaction between 2,4-ditert-butyl phenol, formaldehyde and different amines in one pot synthesis. The benzoxazines were characterized by elemental analysis, spectral and crystal structure determination. The synthesis process requires considerable less time and three of the five benzoxazines are new and reported for the first time.

  以2,4-二叔丁基苯酚、甲醛和不同胺类为原料，通过一锅法进行曼尼希缩合反应，合成了五种苯并恶嗪。通过元素分析、光谱和晶体结构测定对苯并嗪进行了表征。合成过程所需的时间相当少，五种苯并恶嗪中的三种是新的并且是首次报道。