3-[2-(3-methyl-4-nitro-5-isoxazolyl)-1-phenylethyl]pentane-2,4-dione | 79510-57-9

• 分子结构分类: 有机化合物 - 有机1,3-偶极化合物 - 烯丙基型1,3-偶极有机化合物
• 英文名称: 3-[2-(3-methyl-4-nitro-5-isoxazolyl)-1-phenylethyl]pentane-2,4-dione
• 英文别名: 3-[2-(3-methyl-4-nitroisoxazol-5-yl)-1-phenylethyl]pentane-2,4-dione；4-methyl-3-[2-(3-methyl-4-nitro-isoxazol-5-yl)-1-phenylethyl]-pent-4-en-2-one；3-<1-phenyl-2-(3-methyl-4-nitro-5-isoxazolyl)-ethyl>pentane-2,4-dione；3-<2-(3-methyl-4-nitro-5-isoxazolyl)-1-phenylethyl>pentane-2,4-dione；3-(2-(3-methyl-4-nitroisoxazole-5-yl)-1-phenylethyl)pentane-2,4-dione；2,4-Pentanedione, 3-[2-(3-methyl-4-nitro-5-isoxazolyl)-1-phenylethyl]-；3-[2-(3-methyl-4-nitro-1,2-oxazol-5-yl)-1-phenylethyl]pentane-2,4-dione
• CAS: 79510-57-9
• 化学式: C₁₇H₁₈N₂O₅
• 分子量: 330.34
• InChiKey: XOYCTGRKOWBXHZ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.3
• 重原子数：
  24
• 可旋转键数：
  6
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.35
• 拓扑面积：
  106
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  3-[2-(3-methyl-4-nitro-5-isoxazolyl)-1-phenylethyl]pentane-2,4-dione 在 盐酸羟胺 作用下， 以 乙醇 为溶剂， 反应 1.5h， 以50%的产率得到5-[2-(3,5-dimethylisoxazol-5-yl)-2-phenylethyl]-3-methyl-4-nitroisoxazole
  参考文献：
  名称：

  Rao, C. Janakirama; Reddy, K. Malla; Murthy, A. Krishna, Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry, 1981, vol. 20, # 11, p. 997 - 998

  摘要：

  DOI：
• 作为产物：
  描述：

  3,5-二甲基-4-硝基异噁唑 在 哌啶 作用下， 以 乙醇 为溶剂， 反应 8.0h， 生成 3-[2-(3-methyl-4-nitro-5-isoxazolyl)-1-phenylethyl]pentane-2,4-dione
  参考文献：
  名称：

  Multicomponent Synthesis of Spiroisoxazolines

  摘要：

  A three-component one-pot procedure (3-MCR) was developed to assemble the spiroisoxazoline nucleus from commercially available materials. This new methodology affords the title compounds in high yields and without the use of chromatography.

  DOI：

  10.1021/jo051181w

文献信息

• Reddi, K. Malla; Rao, C. Janakirama; Murthy, A. Krishna, Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry, 1981, vol. 20, # 7, p. 607 - 608
  作者：Reddi, K. Malla、Rao, C. Janakirama、Murthy, A. Krishna

  DOI：——

  日期：——
• Rajanarendar; Ramesh; Karunakar, Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry, 2003, vol. 42, # 8, p. 1994 - 1996
  作者：Rajanarendar、Ramesh、Karunakar

  DOI：——

  日期：——
• Rajanarendar; Murthy, K. Rama; Shaik, Firoz Pasha, Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry, 2011, vol. 50, # 4, p. 587 - 592
  作者：Rajanarendar、Murthy, K. Rama、Shaik, Firoz Pasha、Reddy, M. Nagi

  DOI：——

  日期：——
• Synthesis of novel isoxazolyl bis-thiazolo[3,2-a]pyrimidines
  作者：E. Rajanarendar、S. Ramakrishna、K. Rama Murthy

  DOI：10.1016/j.cclet.2012.06.029

  日期：2012.8

  A new synthetic strategy for the synthesis of novel 3-(3-(3-methyl-4-nitroisoxazol-5-yl)-2-phenyl-1-(5,7-diaryl-7H-thiazolo[3,2-a]pyrimidin-3-yl)propyl)-5,7-diaryl-7H-thiazolo[3,2-a] pyrimidines (7a-i) analogues is described. Reaction of 3-(2-(3-methyl-4-nitroisoxazole-5-yl)-1-phenylethyl)pentane-2,4-dione (3) with two moles of thiourea in presence of iodine and CuO afforded 4-(1-(2-aminothiazol-4-yl)-3-(3-methyl-4-nitroisoxazol-5-yl)-2-aryl propyl-thiazol-2-amine (5). Compound 5 on reaction with two moles of chalcone (6) furnished novel 3-(3-(3-methyl-4-nitroisoxazol-5-yl)-2-phenyl-1-(5,7-diaryl-7H-thiazolo[3,2-a]pyrimidin-3-yl)propyl)-5,7-diaryl-7H-thiazolo[3,2-a] pyrimidines (7a-i). (C) 2012 E. Rajanarendar. Published by Elsevier B.V. on behalf of Chinese Chemical Society. All rights reserved.
• Reddi, K. Malla; Rao, C. Janakirama; Murthy, A. Krishna, Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry, 1985, vol. 24, p. 212 - 213
  作者：Reddi, K. Malla、Rao, C. Janakirama、Murthy, A. Krishna

  DOI：——

  日期：——