氟班色林杂质 | 51299-16-2

• 物质功能分类: 分析化学 - 标准品 - 药典标准品和杂质标准品
• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪烷类
• 中文名称: 氟班色林杂质
• 英文名称: Bis-(m-trifluormethylphenyl-4-piperazinyl)-1,2-ethan
• 英文别名: 4,4'-bis-(3-trifluoromethyl-phenyl)-1,1'-ethane-1,2-diyl-bis-piperazine；1,2-Bis(4-(3-(trifluoromethyl)phenyl)piperazin-1-yl)ethane；1-[3-(trifluoromethyl)phenyl]-4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperazine
• CAS: 51299-16-2
• 化学式: C₂₄H₂₈F₆N₄
• 分子量: 486.504
• InChiKey: GUULWUHQHZIUPE-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.67
• 重原子数：
  34.0
• 可旋转键数：
  5.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  12.96
• 氢给体数：
  0.0
• 氢受体数：
  4.0

反应信息

• 作为产物：
  描述：

  1-溴-2-氯乙烷 、 1-(3-三氟甲基苯基)哌嗪 以 甲苯 为溶剂， 反应 6.0h， 生成 1-(2-氯乙基)-4-[3-(三氟甲基)苯基]哌嗪二盐酸盐 、 氟班色林杂质
  参考文献：
  名称：

  Synthesis of new 1,2,3-benzotriazin-4-one-arylpiperazine derivatives as 5-HT 1A serotonin receptor ligands

  摘要：

  A series of novel 1,2,3-benzotriazin-4-one derivatives was prepared and evaluated as ligands for 5-HT receptors. Radioligand binding assays proved that the majority of the novel compounds behaved as good to excellent ligands at the 5-HT1A receptor, some of which were selective with respect 5-HT2A and 5-HT2C receptors. Six analogues (1a, 2a, 2b, 2c, 2e and 2i) were selected and further evaluated for their binding affinities on D-1, D-2 dopaminergic and alpha(1)-, alpha(2)-adrenergic receptors. A o-OCH3 derivative (2e) bound at 5-HT1A sites with subnanomolar affinity (IC50 = 0.059 nM) and shows high selectivity over all considered receptors and may offer a new lead for the development of therapeutically efficacious agents. (C) 2000 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0968-0896(00)00004-3