3-Isothiocyanato-2-methyl-3'-trifluoromethyl-biphenyl | 546094-33-1

• 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: 3-Isothiocyanato-2-methyl-3'-trifluoromethyl-biphenyl
• 英文别名: 1-Isothiocyanato-2-methyl-3-[3-(trifluoromethyl)phenyl]benzene
• CAS: 546094-33-1
• 化学式: C₁₅H₁₀F₃NS
• 分子量: 293.312
• InChiKey: IWYIVIYWAXXYSU-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.2
• 重原子数：
  20
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.13
• 拓扑面积：
  44.4
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  3-Isothiocyanato-2-methyl-3'-trifluoromethyl-biphenyl 在 mercury(II) oxide 作用下， 以 乙醇 、 二氯甲烷 为溶剂， 反应 26.0h， 生成 N-[2-methyl-3-[3-(trifluoromethyl)phenyl]phenyl]-4,5-dihydro-1H-imidazol-2-amine
  参考文献：
  名称：

  Discovery of a series of (4,5-Dihydroimidazol-2-yl)-biphenylamine 5-HT7 agonists

  摘要：

  A novel (4,5-dihydroimidazol-2-yl)-biphenylamine series of 5-HT7 agonist compounds was developed from a structurally related lead compound 1. The newly discovered series is exemplified by compound 2 that possesses high affinity for 5-HT7 receptors and shows intrinsic agonist activity in functional assays. This new series has significant alpha(1) and alpha(2) activities perhaps due to the presence of the 2-aminoimidazoline moiety. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(02)00925-3
• 作为产物：
  描述：

  2-溴-6-硝基甲苯 在 盐酸 、 四(三苯基膦)钯 、 乙胺嗪 、 铁粉 、 cesium fluoride 作用下， 以 四氢呋喃 、 乙二醇二甲醚 、 乙醇 为溶剂， 反应 30.0h， 生成 3-Isothiocyanato-2-methyl-3'-trifluoromethyl-biphenyl
  参考文献：
  名称：

  Discovery of a series of (4,5-Dihydroimidazol-2-yl)-biphenylamine 5-HT7 agonists

  摘要：

  A novel (4,5-dihydroimidazol-2-yl)-biphenylamine series of 5-HT7 agonist compounds was developed from a structurally related lead compound 1. The newly discovered series is exemplified by compound 2 that possesses high affinity for 5-HT7 receptors and shows intrinsic agonist activity in functional assays. This new series has significant alpha(1) and alpha(2) activities perhaps due to the presence of the 2-aminoimidazoline moiety. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(02)00925-3