4b,6,7,8,9,9a-hexahydro-5H-benzo<3,4>cyclobuta<1,2>cycloheptene-1,4b-diol | 89638-60-8

• 分子结构分类: 有机化合物 - 苯类化合物 - 酚类
• 英文名称: 4b,6,7,8,9,9a-hexahydro-5H-benzo<3,4>cyclobuta<1,2>cycloheptene-1,4b-diol
• 英文别名: 4b,6,7,8,9,9a-hexahydro-5H-benzo[3,4]cyclobuta[1,2]cycloheptene-1,4b-diol
• CAS: 89638-60-8
• 化学式: C₁₃H₁₆O₂
• 分子量: 204.269
• InChiKey: BQMKIXSJTURNPV-RNCFNFMXSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.64
• 重原子数：
  15.0
• 可旋转键数：
  0.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.54
• 拓扑面积：
  40.46
• 氢给体数：
  2.0
• 氢受体数：
  2.0

反应信息

• 作为反应物：
  描述：

  4b,6,7,8,9,9a-hexahydro-5H-benzo<3,4>cyclobuta<1,2>cycloheptene-1,4b-diol 在 sodium hydroxide 作用下， 以 乙醇 、 丙酮 为溶剂， 反应 6.5h， 生成
  参考文献：
  名称：

  Synthesis of a novel series of (aryloxy)propanolamines: new selective .beta.2-blocking agents

  摘要：

  A new family of beta-blocking drugs is described. The originality of the new molecules lies in their functionalized hydrophobic folded structure, the basic part of which contains a benzocyclobutene ring. Excellent beta 2-blocker selectivity has been obtained with some of these compounds. Interestingly, this selectivity was not modified toward beta 1-blocker activity by introduction of the usual beta 1 inducer groups.

  DOI：

  10.1021/jm00372a016
• 作为产物：
  描述：

  3-氯苯酚 在 吡啶 、 lithium aluminium tetrahydride 、 sodium amide 、 sodium t-butanolate 作用下， 以 乙醚 为溶剂， 生成 4b,6,7,8,9,9a-hexahydro-5H-benzo<3,4>cyclobuta<1,2>cycloheptene-1,4b-diol
  参考文献：
  名称：

  Synthesis of a novel series of (aryloxy)propanolamines: new selective .beta.2-blocking agents

  摘要：

  A new family of beta-blocking drugs is described. The originality of the new molecules lies in their functionalized hydrophobic folded structure, the basic part of which contains a benzocyclobutene ring. Excellent beta 2-blocker selectivity has been obtained with some of these compounds. Interestingly, this selectivity was not modified toward beta 1-blocker activity by introduction of the usual beta 1 inducer groups.

  DOI：

  10.1021/jm00372a016