(1S,2S)-2-(tert-pentylamino)-1-(4-(trifluoromethyl) phenyl) propan-1-ol | 1584670-58-5

• 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: (1S,2S)-2-(tert-pentylamino)-1-(4-(trifluoromethyl) phenyl) propan-1-ol
• 英文别名: (1S,2S)-2-(2-methylbutan-2-ylamino)-1-[4-(trifluoromethyl)phenyl]propan-1-ol
• CAS: 1584670-58-5
• 化学式: C₁₅H₂₂F₃NO
• 分子量: 289.341
• InChiKey: SZXMVRRDNBTGDP-GXFFZTMASA-N

物化性质

• 沸点：
  305.7±42.0 °C(predicted)
• 密度：
  1.103±0.06 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.5
• 重原子数：
  20
• 可旋转键数：
  5
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.6
• 拓扑面积：
  32.3
• 氢给体数：
  2
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  threo-2-(tert-pentylamino)-1-(4-(trifluoromethyl) phenyl)propan-1-ol hydrochloride 在 Columns ASH, column Dimensions 4.6x250mm 作用下， 以 正己烷 、 二乙胺 、 异丙醇 为溶剂， 生成 (1S,2S)-2-(tert-pentylamino)-1-(4-(trifluoromethyl) phenyl) propan-1-ol 、 (1S,2S)-2-(tert-pentylamino)-1-(4-(trifluoromethyl) phenyl) propan-1-ol
  参考文献：
  名称：

  Case Study of Small Molecules As Antimalarials: 2-Amino-1-phenylethanol (APE) Derivatives

  摘要：

  Antiparasitic oral drugs have been associated to lipophilic molecules due to their intrinsic permeability. However, these kind of molecules are associated to numerous adverse effects, which have been extensively studied. Within the Tres Cantos Antimalarial Set (TCAMS) we have identified two small, soluble and simple hits that even presenting antiplasmodial activities in the range of 0.4-0.5 mu M are able to show in vivo activity.

  DOI：

  10.1021/ml500015r