4'-Methyl-2-nitro-biphenyl-4-carboxylic acid methyl ester | 925930-45-6

• 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: 4'-Methyl-2-nitro-biphenyl-4-carboxylic acid methyl ester
• 英文别名: Methyl 4-(4-methylphenyl)-3-nitrobenzoate
• CAS: 925930-45-6
• 化学式: C₁₅H₁₃NO₄
• 分子量: 271.273
• InChiKey: SGUYTLPOXGTYPT-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.6
• 重原子数：
  20
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.13
• 拓扑面积：
  72.1
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  4'-Methyl-2-nitro-biphenyl-4-carboxylic acid methyl ester 在 镍 4-二甲氨基吡啶 、 lithium hydroxide 、 氢气 、 sodium hydride 、 1-(3-二甲基氨基丙基)-3-乙基碳二亚胺 、 三乙胺 作用下， 以 四氢呋喃 、 甲醇 为溶剂， 生成 3-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-4-(4-methylphenyl)-N-[(3R)-2-oxoazepan-3-yl]benzamide
  参考文献：
  名称：

  Biphenyl derivatives as novel dual NK1/NK2-receptor antagonists

  摘要：

  In a continuation of our efforts to simplifly the structure of our neurokinin antagonists, a series of substituted biphenyl derivatives has been prepared. Several compounds exhibit potent affinities for both the NK1 receptor (< 10 nM) and for the NK2 receptor (< 50 nM). Details on the design, synthesis, biological activities, SAR and conformational analysis of this new class of dual NK1/NK2 receptor antagonists are presented. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(02)00382-7
• 作为产物：
  描述：

  4-碘甲苯 、 4-溴-3-硝基苯甲酸甲酯 在 铜 作用下， 生成 4'-Methyl-2-nitro-biphenyl-4-carboxylic acid methyl ester
  参考文献：
  名称：

  Biphenyl derivatives as novel dual NK1/NK2-receptor antagonists

  摘要：

  In a continuation of our efforts to simplifly the structure of our neurokinin antagonists, a series of substituted biphenyl derivatives has been prepared. Several compounds exhibit potent affinities for both the NK1 receptor (< 10 nM) and for the NK2 receptor (< 50 nM). Details on the design, synthesis, biological activities, SAR and conformational analysis of this new class of dual NK1/NK2 receptor antagonists are presented. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(02)00382-7