5-(2,4-Dichloro-benzylidene)-1,3-dimethyl-2-thioxo-dihydro-pyrimidine-4,6-dione | 331950-83-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪类
• 英文名称: 5-(2,4-Dichloro-benzylidene)-1,3-dimethyl-2-thioxo-dihydro-pyrimidine-4,6-dione
• 英文别名: 5-[(2,4-Dichlorophenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
• CAS: 331950-83-5
• 化学式: C₁₃H₁₀Cl₂N₂O₂S
• 分子量: 329.207
• InChiKey: SITBPLHFPBOYAG-UHFFFAOYSA-N

物化性质

• 沸点：
  440.4±55.0 °C(Predicted)
• 密度：
  1.54±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.2
• 重原子数：
  20
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.15
• 拓扑面积：
  72.7
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  5-(2,4-Dichloro-benzylidene)-1,3-dimethyl-2-thioxo-dihydro-pyrimidine-4,6-dione 在 sodium tetrahydroborate 作用下， 以 水 、 异丙醇 为溶剂， 生成 1,3-dimethyl-2-thio-5-(2,6-dichlorobenzyl)barbituric acid
  参考文献：
  名称：

  摘要：

  The three-dimensional structure of 1,3-dirnethyl-5-(4-allyloxybenzyl)-5-cytisylmethylbarbituric acid was found by x-ray structure analysis. A conformation with proximal cytisine and 2,4,6-trioxopyrimidine moieties was observed. Analogous structures for other synthesized 1,3-dimethyl-5-arylmethyl-5-cytisylmethylbarbituric acids and their 2-thio analogs were proved and the intramolecular effects caused by mutual magnetic shielding of spatially proximal groups were studied using PMR.

  DOI：

  10.1023/a:1022163710687
• 作为产物：
  描述：

  2,4-二氯苯甲醛 、 1,3-二甲基-2-硫代巴比妥酸 以 乙醇 为溶剂， 生成 5-(2,4-Dichloro-benzylidene)-1,3-dimethyl-2-thioxo-dihydro-pyrimidine-4,6-dione
  参考文献：
  名称：

  摘要：

  The three-dimensional structure of 1,3-dirnethyl-5-(4-allyloxybenzyl)-5-cytisylmethylbarbituric acid was found by x-ray structure analysis. A conformation with proximal cytisine and 2,4,6-trioxopyrimidine moieties was observed. Analogous structures for other synthesized 1,3-dimethyl-5-arylmethyl-5-cytisylmethylbarbituric acids and their 2-thio analogs were proved and the intramolecular effects caused by mutual magnetic shielding of spatially proximal groups were studied using PMR.

  DOI：

  10.1023/a:1022163710687