3-methyl-4-(3-methylisoxazol-5-yl)isoxazol-5(2H)-one | 17281-33-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 3-methyl-4-(3-methylisoxazol-5-yl)isoxazol-5(2H)-one
• 英文别名: 3-Methyl-4-(3'-methyl-5'-isoxazolyl)2H-isoxazolin-5-on；3-Methyl-4-(3-methyl-5-isoxazolyl)-3-isoxazolin-5-on；3-Methyl-4-(3-methyl-5-isoxazolyl)-2H-isoxazol-5-on；3-Methyl-4-(3-methyl-isoxazol-5-yl)-Δ³-isoxazolin-5-on；3,3'-dimethyl-2H-[4,5']biisoxazolyl-5-one；3,3'-Dimethyl-2H-[4,5']biisoxazolyl-5-on；3-Methyl-4-(3-methyl-5(2H)-isoxazolylidene)-5(4H)-isoxazolone；3-methyl-4-(3-methyl-1,2-oxazol-5-yl)-2H-1,2-oxazol-5-one
• CAS: 17281-33-3
• 化学式: C₈H₈N₂O₃
• 分子量: 180.163
• InChiKey: XVQDGVDNOXDOME-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.2
• 重原子数：
  13
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  64.4
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  苯甲腈 N-氧化物 、 3-methyl-4-(3-methylisoxazol-5-yl)isoxazol-5(2H)-one 以 乙醚 、 苯 为溶剂， 生成 4-methyl-5-(3-methylisoxazol-5-yl)-2-phenyl-1,3-oxazin-6-one
  参考文献：
  名称：

  异恶唑5-1环扩环为1,3-恶嗪6-1环。

  摘要：

  异恶唑-5-酮通过与腈氧化物反应而扩环，得到1,3-恶嗪-6-酮。讨论了该机制。描述了恶嗪酮环的一些化学转化。

  DOI：

  10.1039/p19790001522
• 作为产物：
  描述：

  乙酰乙酸乙酯 在 sodium hydroxide 、 盐酸羟胺 作用下， 反应 48.0h， 生成 3-methyl-4-(3-methylisoxazol-5-yl)isoxazol-5(2H)-one
  参考文献：
  名称：

  Crystal Structures of the Reaction Product from Ethyl Acetoacetate and Hydroxylamine, C8H8N2O3.H2O, and its Hexaaquamagnesium Salt, Mg(H2O)6(2+)(C8H7N2O2-)2.4H2O.

  摘要：

  The crystal structures of the two title compounds were determined by single crystal X-ray diffraction. The space group for the reaction product from the reaction between ethyl acetoacetate and hydroxylamine [3-methyl-4- (3-methylisoxazol-5-yl)isoxazol-5(2H)-one monohydrate] is P2(1)/c, No. 14, Z = 4. At 293 K a = 7.102(1), b = 13.113(2), c = 10.502(1) Angstrom, beta =107.180(8)degrees and V = 934.3(1) Angstrom(3). The space group for the hexaaquamagnesium salt [hexaaquamagnesium 3-methyl-4-(3-methylisoxazol-5-yl)-5-oxo-5H-isoxazol-2-ate tetrahydrate] is C2/m, No. 12, Z = 2. At 293 K a = 18.213(1), b = 6.8125(3), c = 10.8623(4) Angstrom beta =101.516(4)degrees, V = 1320.6 Angstrom(3). The structure of the isoxazolone compound previously determined from IR and UV spectra has been confirmed. The anion in the hexaaquamagnesium salt has a twisted conformation compared with the corresponding protonated form.

  DOI：

  10.3891/acta.chem.scand.53-0432

文献信息

• Jacquier,R. et al., Bulletin de la Societe Chimique de France, 1967, p. 3003 - 3004
  作者：Jacquier,R. et al.

  DOI：——

  日期：——
• Grassi, Giovanni; Foti, Francesco; Risitano, Francesco, Journal of Chemical Research, Miniprint, 1983, # 7, p. 1680 - 1692
  作者：Grassi, Giovanni、Foti, Francesco、Risitano, Francesco、Caruso, Francesco

  DOI：——

  日期：——
• GRASSI, G.;FOTI, F.;RISITANO, F.;CARUSO, F., J. CHEM. RES. MICROFICHE, 1983, N 7, 172-173
  作者：GRASSI, G.、FOTI, F.、RISITANO, F.、CARUSO, F.

  DOI：——

  日期：——
• Dayton, Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences, 1953, vol. 237, p. 185
  作者：Dayton

  DOI：——

  日期：——
• Porai-Koschiz; Chromow, Zhurnal Obshchei Khimii, 1940, vol. 10, p. 557,558, 564
  作者：Porai-Koschiz、Chromow

  DOI：——

  日期：——

表征谱图