5-Bromo-1,3-dimethyl-2-oxo-2,3-dihydro-pyrimidin-1-ium; bromide | 38353-08-1

• 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-Bromo-1,3-dimethyl-2-oxo-2,3-dihydro-pyrimidin-1-ium; bromide
• 英文别名: 5-Bromo-1,3-dimethyl-2-oxo-2,3-dihydropyrimidin-1-ium bromide；5-bromo-1,3-dimethylpyrimidin-3-ium-2-one;bromide
• CAS: 38353-08-1
• 化学式: Br*C₆H₈BrN₂O
• 分子量: 283.95
• InChiKey: VTERDXRIMZGWPG-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  -3.02
• 重原子数：
  11
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  23.3
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  5-Bromo-1,3-dimethyl-2-oxo-2,3-dihydro-pyrimidin-1-ium; bromide 生成 5-bromo-1,3-dimethyl-4-(1-methylpiperidin-1-ium-1-yl)-4H-pyrimidin-2-one
  参考文献：
  名称：

  LLOYD D.; MCNAB H.; TUCKER K. S., J. CHEM. SOC. PERKIN TRANS., PART 1 , 1977, NO 16, 1862-1869

  摘要：

  DOI：

文献信息

• Rates and equilibrium constants for the covalent hydration of 5-bromo-2(1<i>H</i>)-pyrimidinone in aqueous solution
  作者：Oswald S. Tee、Jana Pika、M. Judith Kornblatt、Michael Trani

  DOI：10.1139/v86-209

  日期：1986.6.1

  The kinetics of bromination of the title compound (1) have been measured in aqueous solutions of pH 0–6. The change in the order of reaction which occurs around pH 2.5 is explained by 1 reacting via its covalent hydrate, 3. Furthermore, there is sufficient 3 present at equilibrium that the kinetics of its equilibration with 1 were also measured. From these two studies the extent of covalent hydration of 1 is estimated to be 5%.Kinetic studies of the bromination of the dimethyl cation 5 and of its equilibration with the pseudobase 6 were also carried out for the purposes of comparison.The present results for 1, 3, 5, and 6 are compared to earlier results for 2-pyrimidinone and analogous derivatives.

  在 pH 值为 0-6 的水溶液中测量了标题化合物 (1) 的溴化动力学。在 pH 值为 2.5 时，反应顺序发生了变化，这是因为 1 通过其共价水合物 3 发生了反应。为了进行比较，还对二甲基阳离子 5 的溴化反应及其与假碱基 6 的平衡进行了动力学研究。1、3、5 和 6 的现有结果与 2-嘧啶酮和类似衍生物的早期结果进行了比较。
• LLOYD D.; MCNAB H.; TUCKER K. S., J. CHEM. SOC. PERKIN TRANS., PART 1 <JCPK-BH>, 1977, NO 16, 1862-1869
  作者：LLOYD D.、 MCNAB H.、 TUCKER K. S.

  DOI：——

  日期：——