N-tert-butyl-2,3,4,5-tetramethylpyrrole | 86803-65-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡咯
• 英文名称: N-tert-butyl-2,3,4,5-tetramethylpyrrole
• 英文别名: 1-Tert-butyl-2,3,4,5-tetramethylpyrrole
• CAS: 86803-65-8
• 化学式: C₁₂H₂₁N
• 分子量: 179.305
• InChiKey: UFCATLKJWVJDDJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.1
• 重原子数：
  13
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.67
• 拓扑面积：
  4.9
• 氢给体数：
  0
• 氢受体数：
  0

反应信息

• 作为产物：
  描述：

  3-tert-butyl-1,4,5,6-tetramethyl-2-thia-3-azabicyclo<2.2.0>hex-5-ene 2-oxide 以 氘代氯仿 为溶剂， 生成 N-tert-butyl-2,3,4,5-tetramethylpyrrole
  参考文献：
  名称：

  Benzvalene- and Dewar benzene-type sulfinamides

  摘要：

  DOI：

  10.1021/jo00171a024

文献信息

• METATHESIS CATALYSTS AND METHODS THEREOF
  申请人：Massachusetts Institute of Technology

  公开号：US20140316088A1

  公开（公告）日：2014-10-23

  The present invention provides, among other things, novel compounds and methods for metathesis reactions. In some embodiments, a provided compound has the structure of formula I or II. In some embodiments, the present invention provides compounds and methods for Z-selective olefin metathesis.

  本发明提供了新颖的化合物和用于交换反应的方法，其中在一些实施例中，所提供的化合物具有公式I或II的结构。在一些实施例中，本发明提供了用于Z-选择性烯烃交换反应的化合物和方法。
• Electrochemical Oxidation and EPR Spectroscopy of Radical Cations of N-Substituted 2,3,4,5-Tetramethylpyrroles.
  作者：Robert Klusák、Pavel Kubáček、Domenico C. Cupertino、Lage Pettersson、Louisa Barré、Ole Hammerich、Inger Søtofte、Bengt Långström

  DOI：10.3891/acta.chem.scand.52-0399

  日期：——

  Electrochemical oxidation of 19 N-substituted 2,3,4,5-tetramethylpyrroles has been studied in acetonitrile and dichloromethane by means of slow cyclic voltammetry and coulometry. The first oxidation consumes one electron and occurs within the potential range 0.60-0.94 V in acetonitrile and 0.78-1.17 V in dichloromethane (vs. SCE). Twelve in situ generated primary radical cations were sufficiently stable al lowered temperature in dichloromethane for EPR measurement and showed well resolved HFS. The g-values (approximate to 2.0026) and the coupling constants of 2,5-methyls (a(H) approximate to 1.5 mT), 3,4-methyls (a(H) approximate to 0.35 mT), and of the pyrrole nitrogen (a(N) approximate to 0.42 mT) are very proximate for all 12 radical cations. It can be concluded, with support from quantum chemical calculations, that the odd electron is localised entirely on the pyrrole ring in the a(2) HOMO of the parent molecule. Despite the odd electron distribution, the stability of the radical cations depends on the particular substituent attached to the pyrrole nitrogen.
• US9206211B2
  申请人：——

  公开号：US9206211B2

  公开（公告）日：2015-12-08
• US9701702B2
  申请人：——

  公开号：US9701702B2

  公开（公告）日：2017-07-11