4-isobutylamino-6-chloropyrimidine | 1220028-08-9

• 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: 4-isobutylamino-6-chloropyrimidine
• 英文别名: 6-chloro-N-isobutylpyrimidin-4-amine；6-chloro-N-(2-methylpropyl)pyrimidin-4-amine
• CAS: 1220028-08-9
• 化学式: C₈H₁₂ClN₃
• mdl: MFCD13562464
• 分子量: 185.656
• InChiKey: PBOXDEVGXRUQJT-UHFFFAOYSA-N

物化性质

• 沸点：
  306.8±22.0 °C(Predicted)
• 密度：
  1.181±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.8
• 重原子数：
  12
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  37.8
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  4-isobutylamino-6-chloropyrimidine 、 sodium methylate 以 甲醇 为溶剂， 反应 12.0h， 以89%的产率得到4-isobutylamino-6-methoxypyrimidine
  参考文献：
  名称：

  A spherical molecular assembly formed by the interplay of hydrophobic and hydrogen bonding interactions. Formation of a hexameric ball

  摘要：

  A six-membered ball-like supramolecular structure of 1c was obtained by the interplay of hydrophobic and hydrogen bonding interactions. Preferred H-bonding connectivity and the proximate side-chain groups in a hydrophobic core stabilized to form the ball structure as revealed by making a comparison with the linear tape structure in the crystal polymorph of 1c. (c) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2009.12.012
• 作为产物：
  描述：

  4,6-二氯嘧啶 、 异丁胺 以 甲醇 为溶剂， 反应 6.17h， 以99%的产率得到4-isobutylamino-6-chloropyrimidine
  参考文献：
  名称：

  A spherical molecular assembly formed by the interplay of hydrophobic and hydrogen bonding interactions. Formation of a hexameric ball

  摘要：

  A six-membered ball-like supramolecular structure of 1c was obtained by the interplay of hydrophobic and hydrogen bonding interactions. Preferred H-bonding connectivity and the proximate side-chain groups in a hydrophobic core stabilized to form the ball structure as revealed by making a comparison with the linear tape structure in the crystal polymorph of 1c. (c) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2009.12.012