4-[10B]borono-2-(trifluoromethyl)benzyl alcohol | 932390-39-1

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 4-[10B]borono-2-(trifluoromethyl)benzyl alcohol
• 英文别名: B-[4-(Hydroxymethyl)-3-(trifluoromethyl)phenyl]boronic-10B acid；[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl](10B)boronic acid
• CAS: 932390-39-1
• 化学式: C₈H₈BF₃O₃
• 分子量: 219.145
• InChiKey: JOMSLFNOGULATK-RVRFMXCPSA-N

物化性质

• 熔点：
  289-294 °C

计算性质

• 辛醇/水分配系数(LogP)：
  -0.12
• 重原子数：
  15
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  60.7
• 氢给体数：
  3
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  4-[10B]borono-2-(trifluoromethyl)benzyl alcohol 在 三溴化磷 作用下， 以 乙醚 为溶剂， 反应 4.0h， 生成
  参考文献：
  名称：

  Synthesis and evaluation as MRI probe of the trifluoromethylated p-boronophenylalanine and its alcohol derivative

  摘要：

  Boron-neutron capture therapy (BNCT) and magnetic resonance imaging (MRI) are quite attractive techniques for treatment and diagnosis of cancer, respectively. In order to develop practical tools for BNCT and MRI, novel compounds containing both the trifluoromethyl group and B-10 atom in a single molecule were designed. In the present study, p-boronophenylalanine and p-boronophenylalaninol with the trifluoromethyl group were synthesized, and F-19 NMR measurements of these compounds were carried out. (c) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2006.12.043
• 作为产物：
  描述：

  4-[10B]borono-2-(trifluoromethyl)benzyl methoxymethyl ether 在 盐酸 作用下， 以 四氢呋喃 、 水 为溶剂， 反应 8.0h， 生成 4-[10B]borono-2-(trifluoromethyl)benzyl alcohol
  参考文献：
  名称：

  Synthesis and evaluation as MRI probe of the trifluoromethylated p-boronophenylalanine and its alcohol derivative

  摘要：

  Boron-neutron capture therapy (BNCT) and magnetic resonance imaging (MRI) are quite attractive techniques for treatment and diagnosis of cancer, respectively. In order to develop practical tools for BNCT and MRI, novel compounds containing both the trifluoromethyl group and B-10 atom in a single molecule were designed. In the present study, p-boronophenylalanine and p-boronophenylalaninol with the trifluoromethyl group were synthesized, and F-19 NMR measurements of these compounds were carried out. (c) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2006.12.043