3-(pyridin-4-ylethynyl)aniline | 1259524-55-4

• 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: 3-(pyridin-4-ylethynyl)aniline
• 英文别名: 3-(pyridine-4-ylethynyl)aniline；3-(2-Pyridin-4-ylethynyl)aniline
• CAS: 1259524-55-4
• 化学式: C₁₃H₁₀N₂
• 分子量: 194.236
• InChiKey: XYVIVLIGIJNFMX-UHFFFAOYSA-N

物化性质

• 沸点：
  405.9±25.0 °C(Predicted)
• 密度：
  1.19±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.2
• 重原子数：
  15
• 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：
  38.9
• 氢给体数：
  1
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  二碳酸二叔丁酯 、 3-(pyridin-4-ylethynyl)aniline 在 sodium hexamethyldisilazane 作用下， 以 四氢呋喃 为溶剂， 以74%的产率得到tert-butyl (3-(pyridin-4-ylethynyl)phenyl)carbamate
  参考文献：
  名称：

  Structure−Activity Relationships of Substituted 1-Pyridyl-2-phenyl-1,2-ethanediones: Potent, Selective Carboxylesterase Inhibitors

  摘要：

  Inhibition of intestinal carboxylesterases may allow modification of the pharmacokinetics/pharmacodynamic profile of existing drugs by altering half-life or toxicity. Since previously identified diarylethane-1,2-dione inhibitors are decidedly hydrophobic, a modified dione scaffold was designed and elaborated into a > 300 member library, which was subsequently screened to establish the SAR for esterase inhibition. This allowed the identification of single digit nanomolar hiCE inhibitors that showed improvement in selectivity and measured solubility.

  DOI：

  10.1021/jm101101q
• 作为产物：
  描述：

  3-氨基苯乙炔 、 4-溴吡啶氢溴酸盐 在 copper(l) iodide 、 二(氰基苯)二氯化钯 、 二异丙胺 、 tri tert-butylphosphoniumtetrafluoroborate 作用下， 以 1,4-二氧六环 为溶剂， 以75%的产率得到3-(pyridin-4-ylethynyl)aniline
  参考文献：
  名称：

  Structure−Activity Relationships of Substituted 1-Pyridyl-2-phenyl-1,2-ethanediones: Potent, Selective Carboxylesterase Inhibitors

  摘要：

  Inhibition of intestinal carboxylesterases may allow modification of the pharmacokinetics/pharmacodynamic profile of existing drugs by altering half-life or toxicity. Since previously identified diarylethane-1,2-dione inhibitors are decidedly hydrophobic, a modified dione scaffold was designed and elaborated into a > 300 member library, which was subsequently screened to establish the SAR for esterase inhibition. This allowed the identification of single digit nanomolar hiCE inhibitors that showed improvement in selectivity and measured solubility.

  DOI：

  10.1021/jm101101q

文献信息

• Zinc(II)-MOF: A Versatile Luminescent Sensor for Selective Molecular Recognition of Flame Retardants and Antibiotics
  作者：Pooja Rani、Ahmad Husain、K. K. Bhasin、Girijesh Kumar

  DOI：10.1021/acs.inorgchem.3c04214

  日期：2024.2.19

  antibiotics, tetracycline (TC) and secnidazole (SD). The mechanistic investigations of this luminescence quenching suggest that this might be primarily occurring via the Fourier resonance energy transfer (FRET) and photoinduced electron transfer (PET) mechanisms, which might be assisted by the competitive absorption and host–guest interactions. The π-electron-rich framework structure of sensor Zn-MOF activates

  使用新型连接基L 4-py 2,7 通过溶剂热法构建了化学式为 [Zn( L 4-py )(bdc)}·DMF] n ( Zn-MOF ) 的特殊锌(II)-有机骨架-双(3-(吡啶-4-基乙炔基)苯基)苯并[lmn][3,8]菲咯啉-1,3,6,8(2 H ,7 H )-四酮}，共配体H 2 bdc (1, 4-苯二甲酸）和 ZnBF 4 · x H 2 O。配体L 4-py是在 NDA（1,4,5,8-萘四甲酸二酐）核与 3-(pyridin-4-ylethynyl) 功能化后制备的)苯基。单晶X射线分析表明， Zn-MOF表现出全面的三维（3D）框架结构和特征（4）连接的单节直径； 4/6/c1； sqc6 拓扑，具有点符号 6 6 } 和二维 (2D) + 2D、并行多连接。值得注意的是， Zn-MOF在水和甲醇溶剂中表现出优异的荧光现象和稳定性，并被用作多功能传感器，表现出
• Structure−Activity Relationships of Substituted 1-Pyridyl-2-phenyl-1,2-ethanediones: Potent, Selective Carboxylesterase Inhibitors
  作者：Brandon M. Young、Janice L. Hyatt、David C. Bouck、Taosheng Chen、Parimala Hanumesh、Jeanine Price、Vincent A. Boyd、Philip M. Potter、Thomas R. Webb

  DOI：10.1021/jm101101q

  日期：2010.12.23

  Inhibition of intestinal carboxylesterases may allow modification of the pharmacokinetics/pharmacodynamic profile of existing drugs by altering half-life or toxicity. Since previously identified diarylethane-1,2-dione inhibitors are decidedly hydrophobic, a modified dione scaffold was designed and elaborated into a > 300 member library, which was subsequently screened to establish the SAR for esterase inhibition. This allowed the identification of single digit nanomolar hiCE inhibitors that showed improvement in selectivity and measured solubility.