8-methoxy-2,3,4,5-tetrahydro-1H-2-benzazepine hydrochloride | 860436-55-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯氮卓类
• 英文名称: 8-methoxy-2,3,4,5-tetrahydro-1H-2-benzazepine hydrochloride
• 英文别名: 8-Methoxy-2,3,4,5-tetrahydro-1H-benzo[c]azepine hydrochloride；8-methoxy-2,3,4,5-tetrahydro-1H-2-benzazepine;hydrochloride
• CAS: 860436-55-1
• 化学式: C₁₁H₁₅NO*ClH
• 分子量: 213.707
• InChiKey: LFUXDVNCHFMMNB-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.15
• 重原子数：
  14
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.45
• 拓扑面积：
  21.3
• 氢给体数：
  2
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  8-methoxy-2,3,4,5-tetrahydro-1H-2-benzazepine hydrochloride 在 氢溴酸 作用下， 反应 5.0h， 以100%的产率得到2,3,4,5-tetrahydro-1H-2-benzazepin-8-ol hydrobromide
  参考文献：
  名称：

  SAR studies of capsazepinoid bronchodilators. Part 1: The importance of the catechol moiety and aspects of the B-ring structure

  摘要：

  Capsazepine as well as its derivatives and analogues are general inhibitors of constriction of human small airways. From a systematic variation of the capsazepine structure, divided into four regions, SARs were established. This part concerns the catechol moiety of the A-ring as well as the 2,3,4,5-tetrahydro-1H-2-azepine moiety (the B-ring) of capsazepine. It is revealed that a conformational constrain (as a fused ring) is important and that compounds with a six-membered B-ring (as a 1,2,3,4-tetrahydroisoquinoline) in general are more potent than the corresponding isoindoline, 2,3,4,5 -tetrahydro-1H-2-benzazepi ne and 2,3,4,5-tetrahydro-1H-3-benzazepine derivatives. (C) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2007.11.055
• 作为产物：
  描述：

  8-methoxy-1,2,4,5-tetrahydro-3H-2-benzazepin-3-one 在 硼烷 作用下， 以 四氢呋喃 为溶剂， 以100%的产率得到8-methoxy-2,3,4,5-tetrahydro-1H-2-benzazepine hydrochloride
  参考文献：
  名称：

  SAR studies of capsazepinoid bronchodilators. Part 1: The importance of the catechol moiety and aspects of the B-ring structure

  摘要：

  Capsazepine as well as its derivatives and analogues are general inhibitors of constriction of human small airways. From a systematic variation of the capsazepine structure, divided into four regions, SARs were established. This part concerns the catechol moiety of the A-ring as well as the 2,3,4,5-tetrahydro-1H-2-azepine moiety (the B-ring) of capsazepine. It is revealed that a conformational constrain (as a fused ring) is important and that compounds with a six-membered B-ring (as a 1,2,3,4-tetrahydroisoquinoline) in general are more potent than the corresponding isoindoline, 2,3,4,5 -tetrahydro-1H-2-benzazepi ne and 2,3,4,5-tetrahydro-1H-3-benzazepine derivatives. (C) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2007.11.055