3-(methoxymethyl)hex-2-enenitrile | 647854-10-2

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: 3-(methoxymethyl)hex-2-enenitrile
• 英文别名: 3-(Methoxymethyl)hex-2-enenitrile
• CAS: 647854-10-2
• 化学式: C₈H₁₃NO
• 分子量: 139.197
• InChiKey: LCAZZOYQRQKBOH-UHFFFAOYSA-N

物化性质

• 沸点：
  231.4±23.0 °C(Predicted)
• 密度：
  0.905±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.7
• 重原子数：
  10
• 可旋转键数：
  4
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.62
• 拓扑面积：
  33
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  3-(methoxymethyl)hex-2-enenitrile 在 palladium on activated charcoal 正丁基锂 、 氢气 、 一水合肼 、 溶剂黄146 、 二异丙胺 作用下， 以 四氢呋喃 、 甲醇 、 正己烷 、 异丙醇 、 甲苯 为溶剂， 反应 0.5h， 生成 5-乙基-4-(1-甲氧基-2-戊烷基)-1H-吡唑-3-胺
  参考文献：
  名称：

  Pyrazolo-[1,5-a]-1,3,5-triazine corticotropin-Releasing factor (CRF) receptor ligands

  摘要：

  The syntheses and rat CRF receptor binding affinities of 'retro-pyrazolotriazine' corticotropin-releasing factor (CRF) ligands 4 are reported. Some have high affinity for rat CRF receptors (K-i < 10 nM). The data provide additional support for the hypothesis that it is possible to interchange isosteric cores with similar electronic properties in the design of high-affinity CRF receptor ligands, provided the peripheral pharmacophore elements are maintained in the same three-dimensional array. (C) 2003 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/s0968-0896(03)00398-5
• 作为产物：
  描述：

  1-甲氧基戊-2-酮 、 氰甲基磷酸二乙酯 在 sodium hydride 作用下， 以 四氢呋喃 为溶剂， 反应 3.0h， 以92%的产率得到3-(methoxymethyl)hex-2-enenitrile
  参考文献：
  名称：

  Pyrazolo-[1,5-a]-1,3,5-triazine corticotropin-Releasing factor (CRF) receptor ligands

  摘要：

  The syntheses and rat CRF receptor binding affinities of 'retro-pyrazolotriazine' corticotropin-releasing factor (CRF) ligands 4 are reported. Some have high affinity for rat CRF receptors (K-i < 10 nM). The data provide additional support for the hypothesis that it is possible to interchange isosteric cores with similar electronic properties in the design of high-affinity CRF receptor ligands, provided the peripheral pharmacophore elements are maintained in the same three-dimensional array. (C) 2003 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/s0968-0896(03)00398-5

文献信息

• Pyrazolo-[1,5-a]-1,3,5-triazine corticotropin-Releasing factor (CRF) receptor ligands
  作者：Paul J Gilligan、Beverly K Folmer、Richard A Hartz、Stephanie Koch、Kausik K Nanda、Stephen Andreuski、Lawrence Fitzgerald、Keith Miller、William J Marshall

  DOI：10.1016/s0968-0896(03)00398-5

  日期：2003.9

  The syntheses and rat CRF receptor binding affinities of 'retro-pyrazolotriazine' corticotropin-releasing factor (CRF) ligands 4 are reported. Some have high affinity for rat CRF receptors (K-i < 10 nM). The data provide additional support for the hypothesis that it is possible to interchange isosteric cores with similar electronic properties in the design of high-affinity CRF receptor ligands, provided the peripheral pharmacophore elements are maintained in the same three-dimensional array. (C) 2003 Elsevier Ltd. All rights reserved.