2-Methyl-3-nitro-3'-trifluoromethyl-biphenyl | 546094-02-4

• 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: 2-Methyl-3-nitro-3'-trifluoromethyl-biphenyl
• 英文别名: 2-methyl-1-nitro-3-[3-(trifluoromethyl)phenyl]benzene
• CAS: 546094-02-4
• 化学式: C₁₄H₁₀F₃NO₂
• 分子量: 281.234
• InChiKey: CLUMFQLXOQUISV-UHFFFAOYSA-N

物化性质

• 沸点：
  337.3±42.0 °C(Predicted)
• 密度：
  1.299±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  4.59
• 重原子数：
  20.0
• 可旋转键数：
  2.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.14
• 拓扑面积：
  43.14
• 氢给体数：
  0.0
• 氢受体数：
  2.0

反应信息

• 作为反应物：
  描述：

  2-Methyl-3-nitro-3'-trifluoromethyl-biphenyl 在 四氢吡咯 、 铁粉 、 溶剂黄146 作用下， 以 乙醇 、 N,N-二甲基甲酰胺 为溶剂， 生成 4-(3-trifluoromethyl-phenyl)-1H-indole
  参考文献：
  名称：

  Heteroatom- and carbon-linked biphenyl analogs of Brequinar as immunosuppressive agents

  摘要：

  Structure-activity relationships were explored for some analogs of Brequinar having a linking atom between the 2-biphenyl substituent and the quinoline ring. Activities as inhibitors of dihydroorotate dehydrogenase and the mixed lymphocyte reaction were related to the overall shape and lipophilicity of the 2-substituent. (C) 1998 The DuPont Merck Pharmaceutical Company. Published by Elsevier Science Ltd.All rights reserved.

  DOI：

  10.1016/s0960-894x(98)00308-4
• 作为产物：
  描述：

  2-溴-6-硝基甲苯 、 3-(三氟甲基)苯硼酸 在 四(三苯基膦)钯 、 sodium carbonate 作用下， 生成 2-Methyl-3-nitro-3'-trifluoromethyl-biphenyl
  参考文献：
  名称：

  Heteroatom- and carbon-linked biphenyl analogs of Brequinar as immunosuppressive agents

  摘要：

  Structure-activity relationships were explored for some analogs of Brequinar having a linking atom between the 2-biphenyl substituent and the quinoline ring. Activities as inhibitors of dihydroorotate dehydrogenase and the mixed lymphocyte reaction were related to the overall shape and lipophilicity of the 2-substituent. (C) 1998 The DuPont Merck Pharmaceutical Company. Published by Elsevier Science Ltd.All rights reserved.

  DOI：

  10.1016/s0960-894x(98)00308-4

文献信息

• Discovery of a series of (4,5-Dihydroimidazol-2-yl)-biphenylamine 5-HT7 agonists
  作者：Vinod Parikh、Willard M Welch、Anne W Schmidt

  DOI：10.1016/s0960-894x(02)00925-3

  日期：2003.1

  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.