| 133310-14-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并噻喃类
• CAS: 133310-14-2
• 化学式: C₂₃H₂₅F₃N₂O₂S
• 分子量: 450.525
• InChiKey: ORRGMCAGRRAHMT-DVZOWYKESA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.62
• 重原子数：
  31.0
• 可旋转键数：
  5.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.39
• 拓扑面积：
  43.78
• 氢给体数：
  1.0
• 氢受体数：
  4.0

反应信息

• 作为产物：
  描述：

  cis-(Z)-flupentixol dihydrochloride 在 水 作用下， 反应 1.0h， 生成 2-三氟甲基噻吨酮 、 、 、 、 、 9-(3-((2-((2-hydroxyethyl)amino)ethyl)amino)propyl)-2-(trifluoromethyl)-9H-thioxanthen-9-ol 、 3-(4-(2-hydroxyethyl)piperazin-1-yl)-1-(2-(trifluoromethyl)-9H-thioxanthen-9-yl)propan-1-one 、 9-(3-(4-(2-hydroxyethyl)piperazin-1-yl)propyl)-2-(trifluoromethyl)-9H-thioxanthen-9-ol 、 、 9-hydroxy-9-(3-(4-(2-hydroxyethyl)piperazin-1-yl)propyl)-2-(trifluoromethyl)-9H-thioxanthene 10-oxide
  参考文献：
  名称：

  Photodegradation of flupentixol in aqueous solution under irradiation at 254nm: Identification of the photoproducts generated

  摘要：

  After irradiation at 254 nm of aqueous solutions of the antipsychotic drug flupentixol, the structures of the photodegradation products were determined by ultra high performance liquid-chromatography linked to mass spectrometry. Fragmentation patterns of the parent ions were established on a hybrid linear ion trap-orbitrap mass spectrometer allowing accurate mass measurements of both parent and daughter ions. This allowed to propose plausible structures for the main photolysis products of flupentixol. A total of nine photoproducts were detected after irradiation of the drug. The main photoproduct is generated following the addition of a hydroxyl group on the double bond adjacent to the thioxanthene ring. Secondary photoproducts were also observed. (C) 2010 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.jphotochem.2010.06.036