hemicholinium dibromide | 312-45-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 恶嗪烷类
• 英文名称: hemicholinium dibromide
• 英文别名: hemicholinium-3；hemicholinium bromide；HC-3；Hemicholine；[3H]-Hemicholine；2-[4-[4-(2-hydroxy-4,4-dimethylmorpholin-4-ium-2-yl)phenyl]phenyl]-4,4-dimethylmorpholin-4-ium-2-ol;bromide
• CAS: 312-45-8
• 化学式: 2Br*C₂₄H₃₄N₂O₄
• 分子量: 574.353
• InChiKey: ARXXVGWZTGMMTQ-UHFFFAOYSA-M

物化性质

• 熔点：
  180°; mp 226- 228° (dec)
• 溶解度：
  乙醇：1.3 mg/mL

计算性质

• 辛醇/水分配系数(LogP)：
  -1.14
• 重原子数：
  31
• 可旋转键数：
  3
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  58.9
• 氢给体数：
  2
• 氢受体数：
  5

安全信息

• 危险等级：
  6.1(b)
• 危险品标志：
  T
• 危险类别码：
  R23/24/25,R36/37/38
• 包装等级：
  III
• 危险类别：
  6.1(b)
• 危险品运输编号：
  UN 2811 6.1/PG 2

反应信息

• 作为产物：
  描述：

  N,N-二甲基乙醇胺 、 4,4'-二(2-溴乙酰基)联苯 以 四氢呋喃 为溶剂， 反应 24.0h， 以92%的产率得到hemicholinium dibromide
  参考文献：
  名称：

  Synthesis and biodistribution of new radiolabeled high-affinity choline transporter inhibitors [11C]hemicholinium-3 and [18F]hemicholinium-3

  摘要：

  The high-affinity choline transporter (CHT1) system is an attractive target for the development of positron emission tomography (PET) biomarkers to probe brain, cardiac, and cancer diseases. An efficient and convenient synthesis of new radiolabeled CHT1 inhibitors [C-11]hemicholinium-3 and [F-18]hemicholinium-3 by solid-phase extraction (SPE) technique using a cation-exchange CM Sep-Pak cartridge has been well developed. The preliminary evaluation of both tracers through biodistribution studies in 9L-glioma rats has been performed, and the uptakes in the heart and tumor were observed, while very low brain uptake was seen. (c) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2007.01.105

文献信息

• Synthesis and biodistribution of new radiolabeled high-affinity choline transporter inhibitors [11C]hemicholinium-3 and [18F]hemicholinium-3
  作者：Qi-Huang Zheng、Mingzhang Gao、Bruce H. Mock、Shuyan Wang、Toshihiko Hara、Rachid Nazih、Michael A. Miller、Tim J. Receveur、John C. Lopshire、William J. Groh、Douglas P. Zipes、Gary D. Hutchins、Timothy R. DeGrado

  DOI：10.1016/j.bmcl.2007.01.105

  日期：2007.4

  The high-affinity choline transporter (CHT1) system is an attractive target for the development of positron emission tomography (PET) biomarkers to probe brain, cardiac, and cancer diseases. An efficient and convenient synthesis of new radiolabeled CHT1 inhibitors [C-11]hemicholinium-3 and [F-18]hemicholinium-3 by solid-phase extraction (SPE) technique using a cation-exchange CM Sep-Pak cartridge has been well developed. The preliminary evaluation of both tracers through biodistribution studies in 9L-glioma rats has been performed, and the uptakes in the heart and tumor were observed, while very low brain uptake was seen. (c) 2007 Elsevier Ltd. All rights reserved.