1-(2,5-di-tert-butylphenyl)-3-methylpyrrole-2,5-dione | 156775-87-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡咯啉
• 英文名称: 1-(2,5-di-tert-butylphenyl)-3-methylpyrrole-2,5-dione
• 英文别名: 1-(2,5-Ditert-butylphenyl)-3-methylpyrrole-2,5-dione
• CAS: 156775-87-0
• 化学式: C₁₉H₂₅NO₂
• 分子量: 299.413
• InChiKey: JTFMATOWELGKRI-UHFFFAOYSA-N

物化性质

• 沸点：
  405.7±34.0 °C(predicted)
• 密度：
  1.063±0.06 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  4.8
• 重原子数：
  22
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.47
• 拓扑面积：
  37.4
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  2,3-二甲基-1,3-丁二烯 、 1-(2,5-di-tert-butylphenyl)-3-methylpyrrole-2,5-dione 以 苯 为溶剂， 反应 48.0h， 生成 2-(2,5-di-tert-butylphenyl)-4-methyl-5,6-dimethyl-3a,7,7a-trihydro-isoindole-1,3-dione
  参考文献：
  名称：

  Rotational features of carbon-nitrogen bonds in N-aryl maleimides. Atroposelective reactions of o-tert-butylphenylmaleimides

  摘要：

  Atroposelective addition and cycloaddition reactions of N-2-(tert-butylphenyl)- and N-2,5-(di-tert-butylphenyl)maleimide and a substituted derivative have been studied. Good to excellent stereoselectivities are generally observed, and high rotation barriers (about 29 kcal/mol) prevent the products from interconverting. Crystal structures of the precursors and products support a straight forward model where reactants attack trans to the o-tert-butyl group. (C) 1999 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4020(99)00237-9
• 作为产物：
  描述：

  对二叔丁基苯 在 盐酸 、 硝酸 、 铁粉 作用下， 以 乙醇 为溶剂， 反应 58.0h， 生成 1-(2,5-di-tert-butylphenyl)-3-methylpyrrole-2,5-dione
  参考文献：
  名称：

  Rotational features of carbon-nitrogen bonds in N-aryl maleimides. Atroposelective reactions of o-tert-butylphenylmaleimides

  摘要：

  Atroposelective addition and cycloaddition reactions of N-2-(tert-butylphenyl)- and N-2,5-(di-tert-butylphenyl)maleimide and a substituted derivative have been studied. Good to excellent stereoselectivities are generally observed, and high rotation barriers (about 29 kcal/mol) prevent the products from interconverting. Crystal structures of the precursors and products support a straight forward model where reactants attack trans to the o-tert-butyl group. (C) 1999 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4020(99)00237-9