| 1609659-22-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪烷类
• CAS: 1609659-22-4
• 化学式: C₂₈H₃₉BN₂O₄S
• 分子量: 510.506
• InChiKey: ZHNVYNUNAXPRIN-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.5
• 重原子数：
  36.0
• 可旋转键数：
  4.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.54
• 拓扑面积：
  51.24
• 氢给体数：
  0.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  在 三氟乙酸 作用下， 以 二氯甲烷 为溶剂， 反应 0.5h， 以57 mg的产率得到1-(2-((4-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)thio)phenyl)piperazine
  参考文献：
  名称：

  11C-labeling and preliminary evaluation of vortioxetine as a PET radioligand

  摘要：

  Vortioxetine is a new multi-modal drug against major depressive disorder with high affinity for a range of different serotonergic targets in the CNS. We report the C-11-labeling of vortioxetine with [C-11] MeI using a Suzuki-protocol that allows for the presence of an unprotected amine. Preliminary evaluation of [C-11] vortioxetine in a Danish Landrace pig showed rapid brain uptake and brain distribution in accordance with the pharmacological profile, all though an unexpected high binding in cerebellum was also observed. [C-11] vortioxetine displayed slow tracer kinetics with peak uptake after 60 min and with limited wash-out from the brain. Further studies are needed but this radioligand may prove to be a valuable tool in unraveling the clinical effects of vortioxetine. (C) 2014 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2014.04.044
• 作为产物：
  描述：

  tert-butyl 4-(2-iodophenyl)piperazine-1-carboxylate 在 (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride 、 tris-(dibenzylideneacetone)dipalladium(0) 、 potassium tert-butylate 、 potassium acetate 、 双(2-二苯基磷苯基)醚 作用下， 以 1,4-二氧六环 、 甲苯 为溶剂， 反应 18.34h， 生成
  参考文献：
  名称：

  11C-labeling and preliminary evaluation of vortioxetine as a PET radioligand

  摘要：

  Vortioxetine is a new multi-modal drug against major depressive disorder with high affinity for a range of different serotonergic targets in the CNS. We report the C-11-labeling of vortioxetine with [C-11] MeI using a Suzuki-protocol that allows for the presence of an unprotected amine. Preliminary evaluation of [C-11] vortioxetine in a Danish Landrace pig showed rapid brain uptake and brain distribution in accordance with the pharmacological profile, all though an unexpected high binding in cerebellum was also observed. [C-11] vortioxetine displayed slow tracer kinetics with peak uptake after 60 min and with limited wash-out from the brain. Further studies are needed but this radioligand may prove to be a valuable tool in unraveling the clinical effects of vortioxetine. (C) 2014 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2014.04.044