| 54637-85-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 氧杂环己烷
• CAS: 54637-85-3
• 化学式: C₁₂H₁₃BrO
• 分子量: 253.139
• InChiKey: OIGDPLSVMFVMEA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.62
• 重原子数：
  14.0
• 可旋转键数：
  1.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  12.53
• 氢给体数：
  0.0
• 氢受体数：
  1.0

反应信息

• 作为反应物：
  描述：

  在 sodium azide 、 氯化铵 作用下， 以 2,2,2-三氟乙醇 、 水 为溶剂， 以53%的产率得到
  参考文献：
  名称：

  Diethylaminosulfur trifluoride-mediated intramolecular cyclization of 2-hydroxycycloalkylureas to fused bicyclic aminooxazoline compounds and evaluation of their biochemical activity against β-secretase-1 (BACE-1)

  摘要：

  A series of unique bicyclic aminooxazolines were synthesized and found to exhibit micromolar inhibition of beta-secretase-1 (BACE-1). The aminooxazolines were procured by an intramolecular diethylaminosulfur trifluoride (DAST)-mediated ring closure of a benzylic urea onto a secondary alcohol. (c) 2013 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2013.07.136
• 作为产物：
  描述：

  1-bromo-3-(cyclohex-1-enyl)benzene 在 间氯过氧苯甲酸 作用下， 以 二氯甲烷 为溶剂， 以90%的产率得到
  参考文献：
  名称：

  Diethylaminosulfur trifluoride-mediated intramolecular cyclization of 2-hydroxycycloalkylureas to fused bicyclic aminooxazoline compounds and evaluation of their biochemical activity against β-secretase-1 (BACE-1)

  摘要：

  A series of unique bicyclic aminooxazolines were synthesized and found to exhibit micromolar inhibition of beta-secretase-1 (BACE-1). The aminooxazolines were procured by an intramolecular diethylaminosulfur trifluoride (DAST)-mediated ring closure of a benzylic urea onto a secondary alcohol. (c) 2013 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2013.07.136