2-Propoxycarbonylmethylenethiouracil | 79361-43-6

• 分子结构分类: 有机化合物 - 有机硫化合物 - 硫醚类
• 英文名称: 2-Propoxycarbonylmethylenethiouracil
• 英文别名: propyl 2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate
• CAS: 79361-43-6
• 化学式: C₉H₁₂N₂O₃S
• 分子量: 228.272
• InChiKey: UUBMEOCBIMUYGH-UHFFFAOYSA-N

物化性质

• 密度：
  1.31±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1
• 重原子数：
  15
• 可旋转键数：
  6
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.44
• 拓扑面积：
  93.1
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  2-硫脲嘧啶 、 氯乙酸正丙酯 在 sodium hydroxide 作用下， 反应 3.0h， 以10%的产率得到2-Propoxycarbonylmethylenethiouracil
  参考文献：
  名称：

  Mass spectrometry of thio analogues of pyrimidine bases: 2-alkoxycarbonylalkyl-thiouracils

  摘要：

  AbstractThe mass spectral fragmentation of twelve new 2‐alkoxycarbonylalkylthio substituted derivatives of uracils is discussed and fragmentation pathways, elucidation of which were assisted by accurate mass measurements and metastable transitions are proposed. It has been found that the basic mass spectral fragmentation of these compounds is due to cleavage of SC, OC and CC bonds of the alkoxycarbonylalkylthio group.

  DOI：

  10.1002/oms.1210160507

文献信息

• Mass spectrometry of thio analogues of pyrimidine bases: 2-alkoxycarbonylalkyl-thiouracils
  作者：E. Wyrzykiewicz、J. Buczek、K. Golankiewicz

  DOI：10.1002/oms.1210160507

  日期：1981.5

  AbstractThe mass spectral fragmentation of twelve new 2‐alkoxycarbonylalkylthio substituted derivatives of uracils is discussed and fragmentation pathways, elucidation of which were assisted by accurate mass measurements and metastable transitions are proposed. It has been found that the basic mass spectral fragmentation of these compounds is due to cleavage of SC, OC and CC bonds of the alkoxycarbonylalkylthio group.