2-(ethyl(phenyl)amino)ethyl 4-isocyanato-4-methylpentylcarbamate | 1227311-37-6

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: 2-(ethyl(phenyl)amino)ethyl 4-isocyanato-4-methylpentylcarbamate
• 英文别名: 2-(Ethylphenylamino)ethyl N-(4-isocyanato-4-methylpentyl)carbamate；2-(N-ethylanilino)ethyl N-(4-isocyanato-4-methylpentyl)carbamate
• CAS: 1227311-37-6
• 化学式: C₁₈H₂₇N₃O₃
• 分子量: 333.431
• InChiKey: OKPLBYPGGUSQAE-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.2
• 重原子数：
  24
• 可旋转键数：
  11
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.56
• 拓扑面积：
  71
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  1,4-二异氰酸基-4-甲基戊烷 、 N-乙基-N-羟乙基苯胺 反应 18.0h， 生成 2-(ethyl(phenyl)amino)ethyl 4-isocyanato-4-methylpentylcarbamate
  参考文献：
  名称：

  Alternative Route to the Diisocyanate Building Block 1,4-Diisocyanato-4-methylpentane (DIMP)

  摘要：

  The synthesis of 1,4-diisocyanato-4-methylpentane was accomplished starting from isobutyronitrile in six steps with 53% overall yield. The two isocyanates were installed by a double Curtius rearrangement. The product reacts with alcohol in a regioselective manner.

  DOI：

  10.1080/00397910903097278

文献信息

• Alternative Route to the Diisocyanate Building Block 1,4-Diisocyanato-4-methylpentane (DIMP)
  作者：Matthew C. Davis、Lawrence C. Baldwin

  DOI：10.1080/00397910903097278

  日期：2010.4.26

  The synthesis of 1,4-diisocyanato-4-methylpentane was accomplished starting from isobutyronitrile in six steps with 53% overall yield. The two isocyanates were installed by a double Curtius rearrangement. The product reacts with alcohol in a regioselective manner.