2-[4-(2-Hydroxy-5-methylphenyl)-1,4-diazepan-1-yl]-4-methylphenol | 1412448-77-1

• 分子结构分类: 有机化合物 - 苯类化合物 - 酚类
• 英文名称: 2-[4-(2-Hydroxy-5-methylphenyl)-1,4-diazepan-1-yl]-4-methylphenol
• 英文别名: 2-[4-(2-hydroxy-5-methylphenyl)-1,4-diazepan-1-yl]-4-methylphenol
• CAS: 1412448-77-1
• 化学式: C₁₉H₂₄N₂O₂
• 分子量: 312.412
• InChiKey: DDTLOIZIMMLIEB-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4
• 重原子数：
  23
• 可旋转键数：
  2
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.37
• 拓扑面积：
  46.9
• 氢给体数：
  2
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  邻氨基对甲苯酚 在 dimethyl sulfide borane 作用下， 以 四氢呋喃 、 甲苯 为溶剂， 反应 12.0h， 生成 2-[4-(2-Hydroxy-5-methylphenyl)-1,4-diazepan-1-yl]-4-methylphenol
  参考文献：
  名称：

  Synthesis, characterization, and X-ray analysis of new N,N′-disubstituted-1,4-diazepanes

  摘要：

  The synthesis and structural characterization of six 1,4-diazepanes prepared by condensation of 2,2'-(1,3-propanediyldiimino)diphenols with glyoxal or 2,3-butanedione to give bisbenzoxazolidines and subsequent reduction with BH3-DMS is reported. The new 1,4-diazepanes were obtained in yields between 75% and 83% and characterized by NMR, IR, and FIRMS. In addition, the crystal structure analysis showed that the seven-membered ring in 1,4-diazepanes (12a, 12e, and 12d) and bisbenzoxazolidines (11a, 11c, 11f) adopt in all cases twisted chair conformation. Compounds 12a and 12e show disorder in the seven member ring, as a result of the conformational flexibility of the seven-membered ring. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2012.08.094

文献信息

• Synthesis, characterization, and X-ray analysis of new N,N′-disubstituted-1,4-diazepanes
  作者：Pedro I. Ramirez-Montes、María Eugenia Ochoa、Vianey Rodríguez、Rosa Santillan、Héctor García-Ortega、Patricia Rodríguez、Norberto Farfán

  DOI：10.1016/j.tetlet.2012.08.094

  日期：2012.10

  The synthesis and structural characterization of six 1,4-diazepanes prepared by condensation of 2,2'-(1,3-propanediyldiimino)diphenols with glyoxal or 2,3-butanedione to give bisbenzoxazolidines and subsequent reduction with BH3-DMS is reported. The new 1,4-diazepanes were obtained in yields between 75% and 83% and characterized by NMR, IR, and FIRMS. In addition, the crystal structure analysis showed that the seven-membered ring in 1,4-diazepanes (12a, 12e, and 12d) and bisbenzoxazolidines (11a, 11c, 11f) adopt in all cases twisted chair conformation. Compounds 12a and 12e show disorder in the seven member ring, as a result of the conformational flexibility of the seven-membered ring. (C) 2012 Elsevier Ltd. All rights reserved.