| 700841-52-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡咯烷类
• CAS: 700841-52-7
• 化学式: C₂₀H₃₇BrNO₃
• 分子量: 419.423
• InChiKey: RTXJTLJNSNGMCF-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.9
• 重原子数：
  25
• 可旋转键数：
  13
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.95
• 拓扑面积：
  30.5
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  在 potassium carbonate 作用下， 以 四氢呋喃 、 二氯甲烷 、 N,N-二甲基甲酰胺 为溶剂， 反应 26.0h， 生成
  参考文献：
  名称：

  Azobenzene Derivatives Carrying a Nitroxide Radical

  摘要：

  Several trans-azobenzene derivatives carrying a nitroxide (aminoxyl) radical (2a, 6a-12a) were prepared, and their photoisomerization reactions to the corresponding cis-isomers were investigated. Although no fruitful results could be obtained for the photoisomerizations of the derivatives with para-subsituents (9a-12a), the unsubstututed derivatives at the para-position (2a, 6a, 7a, 8a) were found to show photoisomerizations by irradiation to give the corresponding cis-isomers (2b, 6b, 7b, 8b), being isolated as relatively stable solid materials, and the change of the intermolecular magnetic interactions was apparently observed by the structural change for each photochromic couple.

  DOI：

  10.1021/jo062266f
• 作为产物：
  描述：

  11-溴-1-十一醇 、 3-羧基-PROXYL 生成
  参考文献：
  名称：

  具有芳香核和长烷基的有机双自由基化合物的结构和磁性

  摘要：

  发现具有联苯或萘核和末端带有 TEMPO（2,2,6,6-四甲基-1-哌啶基氧基）基团的长烷基的有机双自由基化合物显示出中等强的反铁磁相互作用，基于单线态-三线态模型。可以通过将结构视为以“手拉手”方式组装来理解这种行为。

  DOI：

  10.1246/cl.2004.382

文献信息

• Azobenzene derivatives with a long alkyl chain and aminoxyls
  作者：Masahiro Fujino、Takamitsu Amano、Hiroki Akutsu、Jun-ichi Yamada、Shin'ichi Nakatsuji

  DOI：10.1039/b408432b

  日期：——

  A trans-azobenzene derivative with a long alkyl chain and a TEMPO radical showed photo-induced isomerization to become the corresponding cis-isomer with a significant change of its intermolecular magnetic interaction from a weak ferromagnetic one based on the CW model to a relatively strong antiferromagnetic one based on the ST model with the J-value of 36.7 K.

  具有长烷基链和TEMPO自由基的反式偶氮苯衍生物显示出光诱导的异构化作用，成为相应的顺式异构体，其分子间磁相互作用从基于CW模型的弱铁磁性转变为相对强的反铁磁性一种基于ST模型，J值为36.7K。
• Structures and Magnetic Properties of Organic Biradical Compounds with an Aromatic Core and Long Alkyl Groups
  作者：Takamitsu Amano、Hiroki Akutsu、Jun-ichi Yamada、Shin’ichi Nakatsuji

  DOI：10.1246/cl.2004.382

  日期：2004.4

  Organic biradical compounds having a biphenyl or naphthalene core and long alkyl groups with TEMPO (2,2,6,6-tetramethyl-1-piperidinyloxy) radicals at their ends were found to show moderately strong antiferromagnetic interactions, being based on the singlet-triplet model. The behavior could be understood by considering the structures as being assembled in a "hand-in-hand" fashion.

  发现具有联苯或萘核和末端带有 TEMPO（2,2,6,6-四甲基-1-哌啶基氧基）基团的长烷基的有机双自由基化合物显示出中等强的反铁磁相互作用，基于单线态-三线态模型。可以通过将结构视为以“手拉手”方式组装来理解这种行为。
• Organic biradical compounds with a mesogenic core and long alkoxy groups: preparation, structures and magnetic properties
  作者：Shin'ichi Nakatsuji、Takamitsu Amano、Hiroki Akutsu、Jun-ichi Yamada

  DOI：10.1002/poc.1083

  日期：2006.5

  Series of organic biradical compounds 3a–3h consisting of a mesogenic core (biphenyl, naphthalene, azobenzene and azoxybenzene) and long alkoxy groups with PROXYL or TEMPO radicals were prepared. The TEMPO derivatives (3b, 3d, 3f, and 3h) were found to show fairly large antiferromagnetic interactions (J = −34 ∼ −45 K) being well expressed by singlet-triplet model irrespective of the mesogenic cores and the

  制备了由介晶核（联苯，萘，偶氮苯和a氧基苯）和带有PROXYL或TEMPO基团的长烷氧基组成的一系列有机双自由基化合物3a - 3h。发现TEMPO衍生物（3b，3d，3f和3h）表现出相当大的反铁磁相互作用（J = -34〜-45 K），无论介晶核如何，均能通过单重态-三重态模型很好地表达，其行为可以理解考虑了类似手牵手的组装结构。另一方面，在所有PROXYL衍生物中仅观察到弱的反铁磁相互作用与居里-魏斯行为（3a，3c，3e和3d）与基于TEMPO的双基自由基形成鲜明对比。版权所有©2006 John Wiley＆Sons，Ltd.
• Azobenzene Derivatives Carrying a Nitroxide Radical
  作者：Shin'ichi Nakatsuji、Masahiro Fujino、Satoko Hasegawa、Hiroki Akutsu、Jun-ichi Yamada、Vladimir S. Gurman、Andrey Kh.Vorobiev*

  DOI：10.1021/jo062266f

  日期：2007.3.1

  Several trans-azobenzene derivatives carrying a nitroxide (aminoxyl) radical (2a, 6a-12a) were prepared, and their photoisomerization reactions to the corresponding cis-isomers were investigated. Although no fruitful results could be obtained for the photoisomerizations of the derivatives with para-subsituents (9a-12a), the unsubstututed derivatives at the para-position (2a, 6a, 7a, 8a) were found to show photoisomerizations by irradiation to give the corresponding cis-isomers (2b, 6b, 7b, 8b), being isolated as relatively stable solid materials, and the change of the intermolecular magnetic interactions was apparently observed by the structural change for each photochromic couple.