2,6-Diethyl-5-methyl-4-nitro-1,1-dioxo-1,6-dihydro-2H-1λ⁶-[1,2,6]thiadiazin-3-one | 909119-77-3

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 有机硫酸及其衍生物
• 英文名称: 2,6-Diethyl-5-methyl-4-nitro-1,1-dioxo-1,6-dihydro-2H-1λ⁶-[1,2,6]thiadiazin-3-one
• 英文别名: 2,6-Diethyl-5-methyl-4-nitro-1,1-dioxo-1,2,6-thiadiazin-3-one
• CAS: 909119-77-3
• 化学式: C₈H₁₃N₃O₅S
• 分子量: 263.274
• InChiKey: KWSXEZDQIAVZEU-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.2
• 重原子数：
  17
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.62
• 拓扑面积：
  112
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  2,6-Diethyl-5-methyl-4-nitro-1,1-dioxo-1,6-dihydro-2H-1λ⁶-[1,2,6]thiadiazin-3-one 在 哌啶 、 甲酸 、 molecular sieve 、 sodium hydrosulfite 作用下， 以 乙醇 为溶剂， 反应 4.0h， 生成 4,6-Diethyl-5,5-dioxo-2-phenyl-1,4,5,6-tetrahydro-5λ⁶-thia-1,4,6-triaza-inden-7-one
  参考文献：
  名称：

  First synthesis of pyrrolothiadiazinones. An alternative core ring for xanthine based structures

  摘要：

  The first synthesis of pyrrolothiadiazine core ring bearing substituents at positions 1, 3 and 6 is described, using a straightforward synthesis from diversely substituted 5-methylthiadiazines. These structures are of interest not only because they can be considered as useful building blocks but also because they can potentially be used as alternative core rings for biologically important molecules bearing xanthine as a central core. (c) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2006.06.071
• 作为产物：
  描述：

  2,6-Diethyl-5-methyl-1,1-dioxo-1,6-dihydro-2H-1λ6-[1,2,6]thiadiazin-3-one 在 硫酸 、 硝酸 作用下， 反应 0.5h， 以68%的产率得到2,6-Diethyl-5-methyl-4-nitro-1,1-dioxo-1,6-dihydro-2H-1λ⁶-[1,2,6]thiadiazin-3-one
  参考文献：
  名称：

  First synthesis of pyrrolothiadiazinones. An alternative core ring for xanthine based structures

  摘要：

  The first synthesis of pyrrolothiadiazine core ring bearing substituents at positions 1, 3 and 6 is described, using a straightforward synthesis from diversely substituted 5-methylthiadiazines. These structures are of interest not only because they can be considered as useful building blocks but also because they can potentially be used as alternative core rings for biologically important molecules bearing xanthine as a central core. (c) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2006.06.071