1-Methyl-2-(2,4,6-trimethylphenyl)-1,3,5,2-triazaborinane-4,6-dione | 1235568-81-6

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 1-Methyl-2-(2,4,6-trimethylphenyl)-1,3,5,2-triazaborinane-4,6-dione
• 英文别名: 1-methyl-2-(2,4,6-trimethylphenyl)-1,3,5,2-triazaborinane-4,6-dione
• CAS: 1235568-81-6
• 化学式: C₁₂H₁₆BN₃O₂
• 分子量: 245.089
• InChiKey: ANDRZWSTFQQVBK-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.67
• 重原子数：
  18
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  61.4
• 氢给体数：
  2
• 氢受体数：
  2

反应信息

• 作为产物：
  描述：

  1-methyl biuret 、 mesitylborane 以 四氢呋喃 为溶剂， 以26%的产率得到1-Methyl-2-(2,4,6-trimethylphenyl)-1,3,5,2-triazaborinane-4,6-dione
  参考文献：
  名称：

  Synthesis, Characterization, and Binding Property of Isoelectronic Analogues of Nucleobases, B(6)-Substituted 5-Aza-6-borauracils and -thymines

  摘要：

  As isoelectronic BN-containing analogues of 6-substituted uracil and thymine, a series of B(6)-substituted 5-aza-6-borauracils (U(BN)s) and -thymines (T(BN)s) were synthesized and fully characterized. The crystallographic and spectroscopic analyses of the analogues revealed that the framework and hydrogen-bonding pattern of T(BN)s were similar to those of the original nucleobase, thymine.

  DOI：

  10.1021/ol1012058

文献信息

• Synthesis, Characterization, and Binding Property of Isoelectronic Analogues of Nucleobases, B(6)-Substituted 5-Aza-6-borauracils and -thymines
  作者：Hiroshi Ito、Kyohei Yumura、Kazuhiko Saigo

  DOI：10.1021/ol1012058

  日期：2010.8.6

  As isoelectronic BN-containing analogues of 6-substituted uracil and thymine, a series of B(6)-substituted 5-aza-6-borauracils (U(BN)s) and -thymines (T(BN)s) were synthesized and fully characterized. The crystallographic and spectroscopic analyses of the analogues revealed that the framework and hydrogen-bonding pattern of T(BN)s were similar to those of the original nucleobase, thymine.