(E)-3-(4-pyridyl)propenoic acid hydrochloride | 98488-12-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 英文名称: (E)-3-(4-pyridyl)propenoic acid hydrochloride
• 英文别名: trans-3-(4'-pyridyl)acrylic acid hydrochloride；3t-[4]pyridyl-acrylic acid ; hydrochloride；3t-[4]Pyridyl-acrylsaeure; Hydrochlorid；(E)-3-(Pyridin-4-yl)acrylic acid hydrochloride；(E)-3-pyridin-4-ylprop-2-enoic acid;hydrochloride
• CAS: 98488-12-1
• 化学式: C₈H₇NO₂*ClH
• 分子量: 185.61
• InChiKey: OOXLPYCHQGZDJY-TYYBGVCCSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.6
• 重原子数：
  12
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  50.2
• 氢给体数：
  2
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  (E)-3-(4-pyridyl)propenoic acid hydrochloride 在 platinum(IV) oxide 氢气 、 溶剂黄146 作用下， 生成 4-哌啶丙酸
  参考文献：
  名称：

  Dibasic Inhibitors of Human Mast Cell Tryptase. Part 3: Identification of a Series of Potent and Selective Inhibitors Containing the Benzamidine Functionality

  摘要：

  A survey of charged groups and linkers for a series of symmetrical and unsymmetrical dibasic inhibitors is described. leading to several classes of potent and selective inhibitors. In particular. the benzamidine functionality was identified as the most potent charged group investigated. (C) 2001 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(01)00254-2
• 作为产物：
  描述：

  反-3-(4-吡啶基)烯丙酸 在 盐酸 作用下， 以 水 为溶剂， 生成 (E)-3-(4-pyridyl)propenoic acid hydrochloride
  参考文献：
  名称：

  阴离子在固态中通过[2 + 2]环加成反应合成环丁烷衍生物的作用及其在溶液中的异构化

  摘要：

  反式-3-（4'-吡啶基）丙烯酸（4-PA）在溶液和固态下均对光二聚反应呈惰性。通过与各种酸形成盐，使其具有光反应性。这些盐的阴离子在引导固态的4-PAH +堆积方面起着关键作用。阴离子CF 3 CO 2 - ，氯-，CLO 4 - ，和BF 4 -直接4- PAH的平行比对+在头-尾（HT）的方式，并导致HT-photodimer的形成。另一方面，二价阴离子SO 4 2–指示4-PAH +在头对头（HH）流行，并导致HH-photodimer的形成。给出了这两种环丁烷衍生物的阴离子控制的立体选择性合成的详细信息。有趣的是，两种环丁烷化合物在酸催化的溶液中都会从rctt形式异构化为rctc形式。

  DOI：

  10.1021/jo201268p

文献信息

• Structural features of pyridylcinnamic acid dimers and their extended hydrogen-bonded aggregations
  作者：K. Csankó、K.I. Ruusuvuori、B. Tolnai、P. Sipos、O. Berkesi、I. Pálinkó

  DOI：10.1016/j.molstruc.2014.11.041

  日期：2015.6

  The conformational as well as the structure-forming properties of E-3-(x-pyridyl)propenoic acids (x = 2,3 or 4) have been studied with a combination of computational and spectroscopic methods. IR spectroscopy revealed that in the solid state the zwitterionic species predominate, while NMR measurements showed that dimers, kept together by strong C=O center dot center dot center dot H-O hydrogen bonds, were formed in a dipolar aprotic solvent (DMSO). In concentrated solution, extended aggregation occurred through the cooperative effect of (aromatic) C-H center dot center dot center dot N weak hydrogen bonds. Conformational search was performed at the HF/6-31G(d,p) level of theory. Comparison with experimental values as well as benchmarking calculations at several different levels of theory to probe the performance of the methods, B3LYP/6-31G++(d,p) method was found to be able to provide reasonable geometries as well as quantitative formation energies for the dimers and the tetramers, too. (C) 2014 Elsevier B.V. All rights reserved.
• NOVEL COMPOUNDS AND COMPOSITIONS FOR TREATING DISEASES ASSOCIATED WITH TRYPTASE ACTIVITY
  申请人：ARRIS PHARMACEUTICAL CORPORATION

  公开号：EP0934293A1

  公开（公告）日：1999-08-11
• [EN] NOVEL COMPOUNDS AND COMPOSITIONS FOR TREATING DISEASES ASSOCIATED WITH TRYPTASE ACTIVITY<br/>[FR] NOUVEAUX COMPOSES ET COMPOSITIONS SERVANT A TRAITER DES MALADIES ASSOCIEES A L'ACTIVITE DE TRYPTASE
  申请人：ARRIS PHARMACEUTICAL CORPORATION

  公开号：WO1998004537A1

  公开（公告）日：1998-02-05

  (EN) The present invention relates to novel compounds which are typtase inhibitors; the pharmaceutically acceptable salts and $i(N)-oxides thereof; their uses as therapeutic agents and the methods of their making.(FR) L'invention concerne de nouveaux composés qui sont des inhibiteurs de tryptase, leurs sels et N-oxydes acceptables sur le plan pharmaceutique, leurs utilisations en tant qu'agents thérapeutiques et leurs procédés de préparation.