1-(4-(N-tert-butyl-N-[tert-butyldimethylsiloxy]amino)phenyl)pyrrole | 916667-67-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡咯
• 英文名称: 1-(4-(N-tert-butyl-N-[tert-butyldimethylsiloxy]amino)phenyl)pyrrole
• 英文别名: N-tert-butyl-N-[tert-butyl(dimethyl)silyl]oxy-4-pyrrol-1-ylaniline
• CAS: 916667-67-9
• 化学式: C₂₀H₃₂N₂OSi
• 分子量: 344.572
• InChiKey: UHSANMQHHGZKKP-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.02
• 重原子数：
  24
• 可旋转键数：
  6
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  17.4
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  1-(4-(N-tert-butyl-N-[tert-butyldimethylsiloxy]amino)phenyl)pyrrole 在 盐酸 作用下， 以 乙醇 为溶剂， 生成 1-(4-(N-tert-butyl-N-hydroxylamino)phenyl)pyrrole
  参考文献：
  名称：

  Crystallography and Magnetism of Two 1-(4-Nitroxylphenyl)pyrroles

  摘要：

  Stable radicals 1-(4-(N-tert-butyl-N-aminoxyl)phenyl)pyrrole (BNPP) and 1-(4-(N-[para-methoxyphenyl]-N-aminoxyl)phenyl)pyrrole (MNPP) were synthesized and characterized by crystallography and magnetism. BNPP crystals exhibit 1- D chains of intermolecular nitroxide NO to nitroxide CH3 contacts, but polycrystalline magnetic susceptibility measurements show quite small antiferromagnetic (AFM) exchange interactions. MNPP shows stronger AFM exchange interactions that appear to be associated with a 2-D planar mesh of crystallographic nitroxide to nitroxide (N)O center dot center dot center dot N(O) contacts of 4.0-4.2 angstrom. The AFM behavior of MNPP can be fitted to a 2-D square planar Heisenberg antiferromagnetic exchange model with J/k = (-)0.78 +/- 0.04 K and mean field constant theta = (-)0.77 +/- 0.12 K.

  DOI：

  10.1021/jo0616299
• 作为产物：
  描述：

  吡咯 、 bromo-4-[N-tert-butyl-N-(tert-butyldimethylsilyloxy)]aniline 在 1,1'-双(二苯基膦)二茂铁 、 palladium diacetate 、 sodium t-butanolate 作用下， 以 甲苯 为溶剂， 反应 48.0h， 以10%的产率得到1-(4-(N-tert-butyl-N-[tert-butyldimethylsiloxy]amino)phenyl)pyrrole
  参考文献：
  名称：

  Crystallography and Magnetism of Two 1-(4-Nitroxylphenyl)pyrroles

  摘要：

  Stable radicals 1-(4-(N-tert-butyl-N-aminoxyl)phenyl)pyrrole (BNPP) and 1-(4-(N-[para-methoxyphenyl]-N-aminoxyl)phenyl)pyrrole (MNPP) were synthesized and characterized by crystallography and magnetism. BNPP crystals exhibit 1- D chains of intermolecular nitroxide NO to nitroxide CH3 contacts, but polycrystalline magnetic susceptibility measurements show quite small antiferromagnetic (AFM) exchange interactions. MNPP shows stronger AFM exchange interactions that appear to be associated with a 2-D planar mesh of crystallographic nitroxide to nitroxide (N)O center dot center dot center dot N(O) contacts of 4.0-4.2 angstrom. The AFM behavior of MNPP can be fitted to a 2-D square planar Heisenberg antiferromagnetic exchange model with J/k = (-)0.78 +/- 0.04 K and mean field constant theta = (-)0.77 +/- 0.12 K.

  DOI：

  10.1021/jo0616299

文献信息

• Crystallography and Magnetism of Two 1-(4-Nitroxylphenyl)pyrroles
  作者：Zeynep Delen、Paul M. Lahti

  DOI：10.1021/jo0616299

  日期：2006.12.1

  Stable radicals 1-(4-(N-tert-butyl-N-aminoxyl)phenyl)pyrrole (BNPP) and 1-(4-(N-[para-methoxyphenyl]-N-aminoxyl)phenyl)pyrrole (MNPP) were synthesized and characterized by crystallography and magnetism. BNPP crystals exhibit 1- D chains of intermolecular nitroxide NO to nitroxide CH3 contacts, but polycrystalline magnetic susceptibility measurements show quite small antiferromagnetic (AFM) exchange interactions. MNPP shows stronger AFM exchange interactions that appear to be associated with a 2-D planar mesh of crystallographic nitroxide to nitroxide (N)O center dot center dot center dot N(O) contacts of 4.0-4.2 angstrom. The AFM behavior of MNPP can be fitted to a 2-D square planar Heisenberg antiferromagnetic exchange model with J/k = (-)0.78 +/- 0.04 K and mean field constant theta = (-)0.77 +/- 0.12 K.