3-(3-氯代异恶唑-5-基)丙酸 | 80403-82-3

• 分子结构分类: 有机化合物 - 有机卤素化合物 - 芳基卤化物
• 中文名称: 3-(3-氯代异恶唑-5-基)丙酸
• 中文别名: 3-氯-5-异噁唑丙酸
• 英文名称: 3-(3-Chloroisoxazol-5-yl)propionic acid
• 英文别名: 3-(3-Chlor-isoxazol-5-yl)-propionsaeure；3-(3-Chloroisoxazol-5-yl)propanoic acid；3-(3-chloro-1,2-oxazol-5-yl)propanoic acid
• CAS: 80403-82-3
• 化学式: C₆H₆ClNO₃
• mdl: MFCD02736475
• 分子量: 175.572
• InChiKey: ZGQBVKLPCMHTEI-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.1
• 重原子数：
  11
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.333
• 拓扑面积：
  63.3
• 氢给体数：
  1
• 氢受体数：
  4

安全信息

• 危险等级：
  IRRITANT
• 海关编码：
  2934999090
• WGK Germany：
  3

反应信息

• 作为反应物：
  描述：

  3-(3-氯代异恶唑-5-基)丙酸 在 水 、 sodium methylate 、 氢气 、 过氧化苯甲酰 作用下， 以 氯仿 为溶剂， 反应 11.03h， 生成 (E)-3-(3-Chloroisoxazol-5-yl)acrylic Acid
  参考文献：
  名称：

  Synthesis of 3-haloisoxazoles by novel oxidative degradation of the side-chain of 3-(3-halo-isoxazol-5-yl) propionic acids

  摘要：

  DOI：

  10.1016/s0040-4020(01)98922-7
• 作为产物：
  描述：

  alkaline earth salt of/the/ methylsulfuric acid 在 盐酸 作用下， 生成 3-(3-氯代异恶唑-5-基)丙酸
  参考文献：
  名称：

  Thiele; Landers, Justus Liebigs Annalen der Chemie, 1909, vol. 369, p. 303

  摘要：

  DOI：

文献信息

• Novel Tricyclic Compounds
  申请人：WISHART Neil

  公开号：US20110311474A1

  公开（公告）日：2011-12-22

  The invention provides compounds of Formula (I) and Formula (II) pharmaceutically acceptable salts, pro-drugs, biologically active metabolites, stereoisomers and isomers thereof wherein the variable are defined herein. The compounds of the invention are useful for treating immunological and oncological conditions.

  本发明提供式（I）和式（II）的化合物，以及药物可接受的盐、前药、生物活性代谢物、立体异构体和同分异构体，其中变量在此定义。本发明的化合物可用于治疗免疫和肿瘤疾病。
• NOVEL TRICYCLIC COMPOUNDS
  申请人：Wishart Neil

  公开号：US20130216497A1

  公开（公告）日：2013-08-22

  The invention provides compounds of Formula (I) and Formula (II) pharmaceutically acceptable salts, pro-drugs, biologically active metabolites, stereoisomers and isomers thereof wherein the variable are defined herein. The compounds of the invention are useful for treating immunological and oncological conditions.

  本发明提供公式（I）和公式（II）的化合物，其制剂可接受的盐，前药，生物活性代谢物，立体异构体和同分异构体，其中变量在此定义。本发明的化合物可用于治疗免疫和肿瘤疾病。
• Process for the preparation of 3-chloro-5-isoxazoleacetic acid
  申请人：BIOGAL GYOGYSZERGYAR

  公开号：EP0219990A1

  公开（公告）日：1987-04-29

  3-Chloro-5-isoxazoleacetic acid is prepared from 3-chloro-5-isoxazolepropionic acid by conversion of the latter to E-3-chloro-5-isoxazoleacrylic acid. This is first converted to the acid chloride, then to the acid azide, which is subjected to a Curtius degradation and hydrolysed and the hydrolysed product is condensed with hydroxylamine to give the corresponding nitrile, which is hydrolysed to give said 3-chioro-5-isoxazoleacetic acid.

  3-Cloro-5-isoxazoleacetic acid 是由 3-Cloro-5-isoxazolepropionic acid 制成的，方法是将后者转化为 E-3-Cloro-5-isoxazoleacrylic acid。首先转化为酰氯，然后转化为叠氮酸，叠氮酸经过 Curtius 降解和水解，水解产物与羟胺缩合得到相应的腈，腈经过水解得到所述的 3-氯-5-异恶唑乙酸。
• Hetero functional binding systems
  申请人：Anteo Technologies Pty Ltd

  公开号：US10768176B2

  公开（公告）日：2020-09-08

  The present invention relates to reagents and methods for binding compounds to surfaces that are hydrophobic. More specifically, the invention relates to simple methods for coating of hydrophobic planar, membrane or particle surfaces to facilitate binding of molecules such as labels, dyes, synthetic and biological polymers and/or nanoparticles thereto.

  本发明涉及将化合物与疏水性表面结合的试剂和方法。更具体地说，本发明涉及涂覆疏水性平面、膜或颗粒表面以促进标签、染料、合成和生物聚合物和/或纳米颗粒等分子与之结合的简单方法。
• Modulation of Amyloidogenic Protein Self-Assembly Using Tethered Small Molecules
  作者：Emma E. Cawood、Nicolas Guthertz、Jessica S. Ebo、Theodoros K. Karamanos、Sheena E. Radford、Andrew J. Wilson

  DOI：10.1021/jacs.0c10629

  日期：2020.12.9

  Protein-protein interactions (PPIs) are involved in many of life's essential biological functions yet are also an underlying cause of several human diseases, including amyloidosis. The modulation of PPIs presents opportunities to gain mechanistic insights into amyloid assembly, particularly through the use of methods which can trap specific intermediates for detailed study. Such information can also provide a starting point for drug discovery. Here, we demonstrate that covalently tethered small molecule fragments can be used to stabilize specific oligomers during amyloid fibril formation, facilitating the structural characterization of these assembly intermediates. We exemplify the power of covalent tethering using the naturally occurring truncated variant (ΔN6) of the human protein β2-microglobulin (β2m), which assembles into amyloid fibrils associated with dialysis-related amyloidosis. Using this approach, we have trapped tetramers formed by ΔN6 under conditions which would normally lead to fibril formation and found that the degree of tetramer stabilization depends on the site of the covalent tether and the nature of the protein-fragment interaction. The covalent protein-ligand linkage enabled structural characterization of these trapped, off-pathway oligomers using X-ray crystallography and NMR, providing insight into why tetramer stabilization inhibits amyloid assembly. Our findings highlight the power of "post-translational chemical modification" as a tool to study biological molecular mechanisms.