3-(3,4,5-trimethoxyphenyl)-5a,6,7,8,9,9a-hexahydro-1H-benzo[b-1,4]diazepinium perchlorate | 1354973-00-4

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 英文名称: 3-(3,4,5-trimethoxyphenyl)-5a,6,7,8,9,9a-hexahydro-1H-benzo[b-1,4]diazepinium perchlorate
• 英文别名: 3-(3,4,5-trimethoxyphenyl)-5a,6,7,8,9,9a-hexahydro-1H-1,5-benzodiazepin-5-ium;perchlorate
• CAS: 1354973-00-4
• 化学式: C₁₈H₂₄N₂O₃*ClHO₄
• 分子量: 416.859
• InChiKey: KMYBVFDVCQEPKZ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -3.64
• 重原子数：
  28
• 可旋转键数：
  4
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  128
• 氢给体数：
  2
• 氢受体数：
  8

反应信息

• 作为产物：
  描述：

  3,4,5-三甲氧基苯乙酸 在 三氯氧磷 作用下， 以 乙腈 为溶剂， 反应 15.0h， 生成 3-(3,4,5-trimethoxyphenyl)-5a,6,7,8,9,9a-hexahydro-1H-benzo[b-1,4]diazepinium perchlorate
  参考文献：
  名称：

  Synthesis and Characterization of New Derivatives of 1,4-Diazepinium Salts

  摘要：

  Novel 6-aryl-1,4-diazepinium and 3-aryl-hexahydro-1H-benzo-[b-1,4]diazepinium salts (with aryl and heteroaryl=1-quinilinio, 3,5-dimethylpyridinio, 4-phenyl phenyl, 3,4,5-trimethoxyphenyl, and 1,4-phenylene) were synthesized mostly by reactions of 1,2-diamines with 3-aryl and 3-heteroaryl-1,5-diazapentadienium salts. The ultraviolet spectral behavior of these compounds was examined in acetonitrile. Elemental analysis, infrared, H-1 NMR, C-13 NMR, and mass spectra confirmed the molecular structure of the newly synthesized compounds.

  DOI：

  10.1080/00397911.2010.518332

文献信息

• Synthesis and Characterization of New Derivatives of 1,4-Diazepinium Salts
  作者：A. M. Mehranpour、S. Hashemnia、Z. Shayan

  DOI：10.1080/00397911.2010.518332

  日期：2011.12.1

  Novel 6-aryl-1,4-diazepinium and 3-aryl-hexahydro-1H-benzo-[b-1,4]diazepinium salts (with aryl and heteroaryl=1-quinilinio, 3,5-dimethylpyridinio, 4-phenyl phenyl, 3,4,5-trimethoxyphenyl, and 1,4-phenylene) were synthesized mostly by reactions of 1,2-diamines with 3-aryl and 3-heteroaryl-1,5-diazapentadienium salts. The ultraviolet spectral behavior of these compounds was examined in acetonitrile. Elemental analysis, infrared, H-1 NMR, C-13 NMR, and mass spectra confirmed the molecular structure of the newly synthesized compounds.