3-acetyl-5-(1-hydroxy-1-methylethyl)isoxazole | 1631147-83-5

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 3-acetyl-5-(1-hydroxy-1-methylethyl)isoxazole
• 英文别名: 1-(5-(2-hydroxypropan-2-yl)isoxazol-3-yl)ethanone；1-[5-(2-Hydroxypropan-2-yl)-1,2-oxazol-3-yl]ethanone
• CAS: 1631147-83-5
• 化学式: C₈H₁₁NO₃
• 分子量: 169.18
• InChiKey: NNFVQBOAWRNUMN-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.1
• 重原子数：
  12
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  63.3
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  3-acetyl-5-(1-hydroxy-1-methylethyl)isoxazole 在 selenium(IV) oxide 、 phenyltrimethylammonium bromide dibromide 、 sodium trimethylsilanolate 、 溶剂黄146 、 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 、 三乙胺 、 锌 作用下， 以 四氢呋喃 、 乙醇 、 二氯甲烷 、 乙腈 为溶剂， 反应 78.0h， 生成 2-((1,2,3,5,6,7-hexahydro-s-indacen-4-yl)amino)-5-(5-(2-hydroxypropan-2-yl)isoxazol-3-yl)-4,5-dihydrooxazole-5-carboxylic acid
  参考文献：
  名称：

  [EN] DIHYDROOXAZOLE AND THIOUREA OR UREA DERIVATIVES MODULATING THE NLRP3 INFLAMMASOME PATHWAY
  [FR] DÉRIVÉS DE DIHYDROOXAZOLE ET DE THIOURÉE MODULANT LA VOIE INFLAMMATOIRE NLRP3

  摘要：

  公开号：

  WO2021255279A8
• 作为产物：
  描述：

  丙酮 、 2-甲基-3-丁炔-2-醇 在 甲酸 、 copper(II) nitrate trihydrate 作用下， 反应 18.0h， 以91%的产率得到3-acetyl-5-(1-hydroxy-1-methylethyl)isoxazole
  参考文献：
  名称：

  A Convenient Synthetic Method of Isoxazole Derivatives Using Copper(II) Nitrate

  摘要：

  3-Acetylisoxazoles were synthesized by the reaction of alkenes or alkynes in acetone as solvent with copper(II) nitrate and formic acid. In the case of ethyl acetate as solvent, 3-benzoylisoxazoles were yielded by the reaction of alkynes and acetophenone with copper(II) nitrate and nitric acid. This synthetic method provides a convenient production of isoxazole derivatives.

  DOI：

  10.3987/com-14-12979

文献信息

• [EN] D I H YD ROOXAZO LE AND THIOUREA DERIVATIVES MODULATING THE NLRP3 INFLAMMASOME PATHWAY<br/>[FR] DÉRIVÉS DE DIHYDROOXAZOLE ET DE THIOURÉE MODULANT LA VOIE INFLAMMATOIRE NLRP3
  申请人：[en]AC IMMUNE SA

  公开号：WO2021255279A1

  公开（公告）日：2021-12-23

  The invention relates to novel compounds of formulae (I') and (II') for the treatment, alleviation or prevention of diseases, disorders and abnormalities which are responsive to the modulation or inhibition of the activation of a component of the NLRP3 inflammasome pathway. In particular, the component of the inflammasome pathway is a NOD- like receptor (NLR) family, pyrin domain-containing protein 3 (NLRP3) inflammasome. More particularly, the compounds of the present invention have the capability to modulate the NLRP3 inflammasome pathway. Further, the compounds of the present invention are suitable for the treatment, alleviation or prevention of diseases, disorders and abnormalities which are responsive to the modulation, in particular decrease, of IL-1 beta and/or IL-18 levels.