2-(2,5-Dichlorophenyl)-6-fluorobenzoic acid | 1237526-23-6

• 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: 2-(2,5-Dichlorophenyl)-6-fluorobenzoic acid
• CAS: 1237526-23-6
• 化学式: C₁₃H₇Cl₂FO₂
• mdl: MFCD18321868
• 分子量: 285.102
• InChiKey: LUSSXTXAJNBMMW-UHFFFAOYSA-N

物化性质

• 沸点：
  376.6±37.0 °C(Predicted)
• 密度：
  1.459±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  4.2
• 重原子数：
  18
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  37.3
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  叔丁基(Z)-4-(N'-羟基氨基甲脒酰基)哌啶-1-羧酸酯 、 2-(2,5-Dichlorophenyl)-6-fluorobenzoic acid 在 sodium hydride 、 N,N-二异丙基乙胺 、 Methanaminium,N-[(dimethylamino)(3H-1,2,3-triazolo[4,5-b]pyridin-3-yloxy)methylene]-N-methyl-, hexafluorophosphate(1-) 作用下， 以 N,N-二甲基甲酰胺 、 甲苯 为溶剂， 反应 16.0h， 生成
  参考文献：
  名称：

  2′ Biaryl amides as novel and subtype selective M1 agonists. Part II: Further optimization and profiling

  摘要：

  Further optimization of the biaryl amide series via extensively exploring structure-activity relationships resulted in potent and subtype selective M-1 agonists exemplified by compounds 9a and 9j with good rat PK properties including CNS penetration. Synthesis, structure-activity relationships, subtype selectivity for M-1 over M2-5, and DMPK properties of these novel compounds are described. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.04.127
• 作为产物：
  描述：

  methyl 2-(2,5-dichlorophenyl)-6-fluorobenzoate 在 甲醇 、 sodium hydroxide 作用下， 反应 1.0h， 生成 2-(2,5-Dichlorophenyl)-6-fluorobenzoic acid
  参考文献：
  名称：

  2′ Biaryl amides as novel and subtype selective M1 agonists. Part II: Further optimization and profiling

  摘要：

  Further optimization of the biaryl amide series via extensively exploring structure-activity relationships resulted in potent and subtype selective M-1 agonists exemplified by compounds 9a and 9j with good rat PK properties including CNS penetration. Synthesis, structure-activity relationships, subtype selectivity for M-1 over M2-5, and DMPK properties of these novel compounds are described. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.04.127

文献信息

• 2′ Biaryl amides as novel and subtype selective M1 agonists. Part II: Further optimization and profiling
  作者：Brian Budzik、Vincenzo Garzya、Dongchuan Shi、Graham Walker、Yann Lauchart、Adam J. Lucas、Ralph A. Rivero、Christopher J. Langmead、Jeannette Watson、Zining Wu、Ian T. Forbes、Jian Jin

  DOI：10.1016/j.bmcl.2010.04.127

  日期：2010.6

  Further optimization of the biaryl amide series via extensively exploring structure-activity relationships resulted in potent and subtype selective M-1 agonists exemplified by compounds 9a and 9j with good rat PK properties including CNS penetration. Synthesis, structure-activity relationships, subtype selectivity for M-1 over M2-5, and DMPK properties of these novel compounds are described. (C) 2010 Elsevier Ltd. All rights reserved.