| 1156006-81-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪类
• CAS: 1156006-81-3
• 化学式: C₁₀H₁₂ClNOP*Cl
• 分子量: 264.091
• InChiKey: GMSVJQMVIBRXHA-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  0.29
• 重原子数：
  15.0
• 可旋转键数：
  1.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.3
• 拓扑面积：
  14.54
• 氢给体数：
  0.0
• 氢受体数：
  1.0

反应信息

• 作为产物：
  描述：

  2-(isopropylamino)tropone 在 三乙胺 、 三氯化磷 作用下， 以 甲苯 为溶剂， 反应 3.0h， 以48%的产率得到
  参考文献：
  名称：

  N,N′ and N,O chelated phosphenium cations containing aminotroponiminate or aminotroponate units

  摘要：

  New phosphenium cations stabilized by bidentate monoanionic N-isopropyl-2-(isopropylamino)troponiminate or 2-(isopropylamino)troponate units have been synthesized. These complexes were characterized by P-31, H-1 and C-13 NMR spectroscopies, and the molecular structures were determined by X-ray crystallography. These data indicate the formation of N,N'- and N,O-chelate derivatives having three-coordinate phosphorous atoms included in planar heterobicycles. Moreover, computational studies support the presence of high delocalization of the positive charge into the pi-conjugated carbon backbone and of the high-lying phosphorus lone-pair orbital. (c) 2009 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.jorganchem.2009.01.022