Methallylisocyanat | 10182-00-0

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: Methallylisocyanat
• 英文别名: 2-Methyl-allyl-isocyanat；2-methyl-2-propenyl isocyanate；3-Isocyanato-2-methylprop-1-ene
• CAS: 10182-00-0
• 化学式: C₅H₇NO
• 分子量: 97.1167
• InChiKey: BPNXXMUMCQMFLU-UHFFFAOYSA-N

物化性质

• 沸点：
  96.6±19.0 °C(Predicted)
• 密度：
  0.86±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.4
• 重原子数：
  7
• 可旋转键数：
  2
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.4
• 拓扑面积：
  29.4
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  Methallylisocyanat 、 苯胺 生成 N-Methallyl-N'-phenyl-harnstoff
  参考文献：
  名称：

  A new synthesis of 2-chloroalkyl isocyanates

  摘要：

  DOI：

  10.1021/jo01280a045
• 作为产物：
  描述：

  三光气 、 2-甲基烯丙基胺 在 三乙胺 作用下， 以 二氯甲烷 为溶剂， 反应 1.0h， 生成 Methallylisocyanat
  参考文献：
  名称：

  Structure-Based Design of Novel, Urea-Containing FKBP12 Inhibitors

  摘要：

  The structure-based design and subsequent chemical synthesis of novel, urea-containing FKBP12 inhibitors are described. These compounds are shown to disrupt the cis-trans peptidylprolyl isomerase activity of FKBP12 with inhibition constants (K-i,K-app) approaching 0.10 mu M. Analyses of several X-ray crystal structures of FKBP12-urea complexes demonstrate that the urea-containing inhibitors associate with FKBP12 in a manner that is similar to, but significantly different from, that observed for the natural product FK506.

  DOI：

  10.1021/jm950798a

文献信息

• N-[2-(pyridinyl)-4-pyrimidinyl]ureas
  申请人：Sterling Drug Inc.

  公开号：US04008235A1

  公开（公告）日：1977-02-15

  Compounds useful as anti-allergic agents are N-R.sub.3 -N-R.sub.4 -N'-R-N'-(2-Q-5-R.sub.1 -6-R.sub.2 -4-pyrimidinyl)ureas (I), where Q is 4- or 3- or 2-pyridinyl or 4- or 3- or 2-pyridinyl having one or two lower-alkyl substituents or N-oxide thereof, R is hydrogen or lower-alkyl, R.sub.1 is hydrogen, lower-alkyl or cyano, R.sub.2 is hydrogen or lower-alkyl, R.sub.3 is hydrogen, lower-alkyl or lower-hydroxyalkyl, R.sub.4 is hydrogen, lower-alkyl, lower-hydroxyalkyl, lower-alkenyl or lower-cycloalkyl. Said ureas are prepared by reacting 2-Q-4-RNH-5-R.sub.1 -6-R.sub.2 -pyrimidine (II) with a carbamylating agent selected from an R.sub.4 '-isocyanate of the formula R.sub.4 'N=C=O to produce N-R.sub.4 '-N'-R-N'-(2-Q-5-R.sub.1 -6-R.sub.2 -4-pyrimidinyl)urea (IA), an N-R.sub.3 '-N-R.sub.4 '-carbamyl halide of the formula R.sub.3 'R.sub.4 'NC(=O)-halide to produce N-R.sub.3 '-N-R.sub.4 'N'-R-N'-(2-Q-5-R.sub.1 -6-R.sub.2 -4-pyrimidinyl)urea (IB) or 1,1'-carbonyldiimidazole to produce N-(2-Q-5-R.sub.1 -6-R.sub.2 -4-pyrimidinyl)-N-R-imidazole-1-carboxamide and then reacting said 1-carboxamide with R.sub.3 R.sub.4 NH to produce I.

  可用作抗过敏剂的化合物为N-R.sub.3 -N-R.sub.4 -N'-R-N'-(2-Q-5-R.sub.1 -6-R.sub.2 -4-嘧啶基)脲类化合物（I），其中Q为4-或3-或2-吡啶基或带有一个或两个较低烷基取代基或其N-氧化物，R为氢或较低烷基，R.sub.1为氢、较低烷基或氰基，R.sub.2为氢或较低烷基，R.sub.3为氢、较低烷基或较低羟基烷基，R.sub.4为氢、较低烷基、较低羟基烷基、较低烯基或较低环烷基。所述脲类化合物通过将2-Q-4-RNH-5-R.sub.1 -6-R.sub.2 -嘧啶（II）与选择自R.sub.4 'N=C=O的R.sub.4 '-异氰酸酯的羰基化试剂反应制备，以产生N-R.sub.4 '-N'-R-N'-(2-Q-5-R.sub.1 -6-R.sub.2 -4-嘧啶基)脲（IA），R.sub.3 'R.sub.4 'NC(=O)-卤化物的N-R.sub.3 '-N-R.sub.4 '-脲基卤化物以产生N-R.sub.3 '-N-R.sub.4 'N'-R-N'-(2-Q-5-R.sub.1 -6-R.sub.2 -4-嘧啶基)脲（IB）或1,1'-羰基二咪唑以产生N-(2-Q-5-R.sub.1 -6-R.sub.2 -4-嘧啶基)-N-R-咪唑-1-甲酰胺，然后将所述1-甲酰胺与R.sub.3 R.sub.4 NH反应以产生I。