3-[2-(3-pyridinyl)ethynyl]benzenamine | 1183501-24-7

• 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-[2-(3-pyridinyl)ethynyl]benzenamine
• 英文别名: 3-(pyridine-3-ylethynyl)aniline；3-(2-Pyridin-3-ylethynyl)aniline
• CAS: 1183501-24-7
• 化学式: C₁₃H₁₀N₂
• 分子量: 194.236
• InChiKey: LJRDQUWXUQPKPR-UHFFFAOYSA-N

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-[2-(3-pyridinyl)ethynyl]benzenamine 在 sodium hexamethyldisilazane 作用下， 以 四氢呋喃 为溶剂， 以79%的产率得到tert-butyl (3-(pyridin-3-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-溴吡啶 、 3-氨基苯乙炔 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87%的产率得到3-[2-(3-pyridinyl)ethynyl]benzenamine
  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

• ACETYLENE COMPOUND, SALT THEREOF, CONDENSATE THEREOF, AND COMPOSITION THEREOF
  申请人：Fujifilm Corporation

  公开号：EP2202220A1

  公开（公告）日：2010-06-30

  [Problem to be Solved] To provide an acetylene compound having a structure in which a unit having an amino group and a unit having an ethynyl group are bonded via a linking group, the acetylene compound being introducable to a polymer having thermal resistance. [Means for Solving the Problem] An acetylene compound represented by the following Formula (1) and a salt thereof: wherein in Formula (1), X represents a single bond or a divalent linking group; A represents a hydrocarbon group, a heteroaromatic ring or a heteroalicyclic compound; B represents a hydrocarbon group, a heteroaromatic ring, a heteroalicyclic compound or a single bond; R1 represents a hydrogen atom, a hydrocarbon group, a heteroaromatic ring, a heteroalicyclic compound or a silyl group; R4 represents a hydrogen atom or a group that can be a substituent of an amino group; and m, n and a each independently represent an integer of 1 or greater.

  解决的问题是提供一种乙炔化合物，其结构中含有通过连接基团连接的具有氨基团和乙炔基团的单元，该乙炔化合物可引入到具有热阻抗的聚合物中。解决问题的方法是通过以下式（1）表示的乙炔化合物及其盐：其中在式（1）中，X代表单键或二价连接基团；A代表烃基团、杂环芳香环或杂环脂环化合物；B代表烃基团、杂环芳香环、杂环脂环化合物或单键；R1代表氢原子、烃基团、杂环芳香环、杂环脂环化合物或硅基团；R4代表氢原子或可作为氨基团的取代基团；m、n和a分别独立表示大于或等于1的整数。
• A Reduced‐Symmetry Heterobimetallic [PdPtL ₄ ] ⁴⁺ Cage: Assembly, Guest Binding, and Stimulus‐Induced Switching
  作者：Lynn S. Lisboa、James A. Findlay、L. James Wright、Christian G. Hartinger、James D. Crowley

  DOI：10.1002/anie.202003220

  日期：2020.6.26

  ions led to the assembly of the cage. 1H and DOSY NMR spectroscopy and ESI mass spectrometry data were consistent with the quantitative formation of the cage, and the heterobimetallic structure was confirmed using single‐crystal X‐ray crystallography. The structure of the host–guest adduct with a 2,6‐diaminoanthraquinone guest molecule was determined. Addition of N,N′‐dimethylaminopyridine (DMAP) resulted

  提出了一种策略，可以定量组装异双金属[PdPtL 4 ] 4+笼。两种具有不同灵敏度的不同金属离子（Pd II和Pt II）的存在使笼子经过适当的刺激处理后可以选择性地在一端打开和关闭。惰性Pt II四吡啶基醛络合物与适当取代的吡啶胺和Pd II离子的结合导致了笼的组装。1个H和DOSY NMR光谱和ESI质谱数据与笼的定量形成一致，并且使用单晶X射线晶体学证实了异双金属结构。确定了带有2,6-二氨基蒽醌客体分子的客体-客体加合物的结构。添加N，N'-二甲基氨基吡啶（DMAP）导致形成开架式[PtL 4 ] 2+化合物和[Pd（DMAP）4 ] 2+复合物。然后，在添加对甲苯磺酸（TsOH）的情况下，通过笼子的改造，可以逆转此过程。
• ACETYLENE COMPOUND
  申请人：Fujifilm Corporation

  公开号：EP2202221A1

  公开（公告）日：2010-06-30

  The invention provides an acetylene compound represented by the following Formula (1), which is useful as a raw material for a polymer achieving high thermal resistance; wherein, in Formula (1), the encircled Ar represents an aryl group or a heteroaryl group; X represents a divalent linking group; R, R' and R1 each independently represent a hydrogen atom, a hydrocarbon group or a heterocyclic group; R2 represents a hydrogen atom or a substituent substitutable on a benzene ring; A represents a hydrocarbon group or a heterocyclic group; Q represents a hydrogen atom, a hydrocarbon group, or a metal element capable of forming a monovalent metal salt; a represents an integer from 0 or more; b, m and n each independently represent an integer of 1 or more; when n, m and b are 1 at the same time, X is not -(C=O)O-; and when n is 2, and both m and b are 1, X is not -O-.

  本发明提供了一种由下式（1）表示的乙炔化合物，它可用作具有高耐热性的聚合物的原料； 其中，在式(1)中，环绕的 Ar 代表芳基或杂芳基；X 代表二价连接基团；R、R'和 R1 各自独立地代表氢原子、烃基或杂环基团；R2 代表氢原子或可取代苯环的取代基；A 代表烃基或杂环基团；Q代表氢原子、烃基或能形成一价金属盐的金属元素；a代表0或0以上的整数；b、m和n各自独立地代表1或1以上的整数；当n、m和b同时为1时，X不是-(C=O)O-；当n为2且m和b均为1时，X不是-O-。
• 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.