4-chloro-3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]aniline | 690231-98-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并咪唑类
• 英文名称: 4-chloro-3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]aniline
• CAS: 690231-98-2
• 化学式: C₁₄H₉ClF₃N₃
• 分子量: 311.694
• InChiKey: GUVUAYCBLTZCKS-UHFFFAOYSA-N

物化性质

• 沸点：
  504.2±60.0 °C(Predicted)
• 密度：
  1.497±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  4
• 重原子数：
  21
• 可旋转键数：
  1
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.07
• 拓扑面积：
  54.7
• 氢给体数：
  2
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  炔丙基氯甲酸酯 、 4-chloro-3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]aniline 在 吡啶 作用下， 生成 [4-Chloro-3-(5-trifluoromethyl-1H-benzoimidazol-2-yl)-phenyl]-carbamic acid prop-2-ynyl ester
  参考文献：
  名称：

  Synthesis and SAR of 2-arylbenzoxazoles, benzothiazoles and benzimidazoles as inhibitors of lysophosphatidic acid acyltransferase-β

  摘要：

  2-Arvibenzoxazoles, benzothiazoles and benzimidazoles were identified as new classes of potent, isoform specific inhibitors of lysophosphatidic acid acyltransferase-beta (LPAAT-beta). Effects of selected inhibitors on proliferation of tumor cells in vitro were investigated. (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2004.01.023
• 作为产物：
  描述：

  2-氯-5-硝基苯甲酰氯 在 盐酸 、 TEA 、 铁粉 、 溶剂黄146 作用下， 以 四氢呋喃 、 乙醇 为溶剂， 生成 4-chloro-3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]aniline
  参考文献：
  名称：

  Synthesis and SAR of 2-arylbenzoxazoles, benzothiazoles and benzimidazoles as inhibitors of lysophosphatidic acid acyltransferase-β

  摘要：

  2-Arvibenzoxazoles, benzothiazoles and benzimidazoles were identified as new classes of potent, isoform specific inhibitors of lysophosphatidic acid acyltransferase-beta (LPAAT-beta). Effects of selected inhibitors on proliferation of tumor cells in vitro were investigated. (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2004.01.023

文献信息

• Synthesis and SAR of 2-arylbenzoxazoles, benzothiazoles and benzimidazoles as inhibitors of lysophosphatidic acid acyltransferase-β
  作者：Baoqing Gong、Feng Hong、Cory Kohm、Lynn Bonham、Peter Klein

  DOI：10.1016/j.bmcl.2004.01.023

  日期：2004.3

  2-Arvibenzoxazoles, benzothiazoles and benzimidazoles were identified as new classes of potent, isoform specific inhibitors of lysophosphatidic acid acyltransferase-beta (LPAAT-beta). Effects of selected inhibitors on proliferation of tumor cells in vitro were investigated. (C) 2004 Elsevier Ltd. All rights reserved.