dimethyl (9-aza-1-(dimethylamino)-5H-2-benzazepin-3-yl)phosphonate | 131214-36-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吖庚因类
• 英文名称: dimethyl (9-aza-1-(dimethylamino)-5H-2-benzazepin-3-yl)phosphonate
• 英文别名: 7-dimethoxyphosphoryl-N,N-dimethyl-5H-pyrido[2,3-c]azepin-9-amine
• CAS: 131214-36-3
• 化学式: C₁₃H₁₈N₃O₃P
• 分子量: 295.278
• InChiKey: BEQNGERGCBAVMO-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.5
• 重原子数：
  20
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.38
• 拓扑面积：
  64
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  8-硝基喹啉 、 二甲胺 、 亚磷酸二甲酯 在 sodium methylate 作用下， 以 甲醇 为溶剂， 以81%的产率得到dimethyl (9-aza-1-(dimethylamino)-5H-2-benzazepin-3-yl)phosphonate
  参考文献：
  名称：

  The synthesis of 1H-, 3H-, and 5H-2-benzazepine derivatives in the reaction of bicyclic aromatic nitro compounds with dimethyl phosphite and amines in the basic conditions

  摘要：

  1- and 2-nitronaphthalenes and 5-, 6-, and 8-nitroquinolines react with dimethyl phosphite and various primary and secondary amines in the presence of NaOMe in MeOH to give 1H-, 3H, and 5H-2-benzazepine or pyridazepine derivatives. Some structural features of these compounds deduced from the NMR spectra and molecular mechanics calculations are discussed.

  DOI：

  10.1021/jo00003a063

文献信息

• The synthesis of 1H-, 3H-, and 5H-2-benzazepine derivatives in the reaction of bicyclic aromatic nitro compounds with dimethyl phosphite and amines in the basic conditions
  作者：Witold Danikiewicz、Mieczyslaw Makosza

  DOI：10.1021/jo00003a063

  日期：1991.2

  1- and 2-nitronaphthalenes and 5-, 6-, and 8-nitroquinolines react with dimethyl phosphite and various primary and secondary amines in the presence of NaOMe in MeOH to give 1H-, 3H, and 5H-2-benzazepine or pyridazepine derivatives. Some structural features of these compounds deduced from the NMR spectra and molecular mechanics calculations are discussed.