(E)-2-methyl-3-(4-(3-phenylpropoxy)phenyl)acrylaldehyde | 1287677-56-8

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 英文名称: (E)-2-methyl-3-(4-(3-phenylpropoxy)phenyl)acrylaldehyde
• CAS: 1287677-56-8
• 化学式: C₁₉H₂₀O₂
• 分子量: 280.367
• InChiKey: BSICZRNKAYQOPU-JQIJEIRASA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.3
• 重原子数：
  21.0
• 可旋转键数：
  7.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.21
• 拓扑面积：
  26.3
• 氢给体数：
  0.0
• 氢受体数：
  2.0

反应信息

• 作为反应物：
  描述：

  (E)-2-methyl-3-(4-(3-phenylpropoxy)phenyl)acrylaldehyde 在 盐酸 、 sodium tetrahydroborate 、 sodium hydroxide 、 原甲酸三甲酯 作用下， 以 四氢呋喃 、 甲醇 、 水 为溶剂， 生成 3-({(2E)-2-methyl-3-[4-(3-phenylpropoxy)phenyl]-2-propenyl)amino)propanoic acid hydrochloride
  参考文献：
  名称：

  Structure–activity relationship studies of sphingosine-1-phosphate receptor agonists with N-cinnamyl-β-alanine moiety

  摘要：

  Structure-activity relationship of sphingosine-1-phosphate receptor agonist was examined. In terms of reducing the flexibility of molecule, hit compound 1 was modified to improve S1P(1) agonistic activity as well as selectivity over S1P(3) agonistic activity. Novel S1P agonists with cinnamyl scaffold or 1,2,5,6-tetrahydropyridine scaffold were identified. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2011.01.029
• 作为产物：
  描述：

  对羟基苯甲醛 在 sodium hydride 、 二异丁基氢化铝 、 potassium carbonate 作用下， 以 四氢呋喃 、 N,N-二甲基甲酰胺 为溶剂， 生成 (E)-2-methyl-3-(4-(3-phenylpropoxy)phenyl)acrylaldehyde
  参考文献：
  名称：

  Structure–activity relationship studies of sphingosine-1-phosphate receptor agonists with N-cinnamyl-β-alanine moiety

  摘要：

  Structure-activity relationship of sphingosine-1-phosphate receptor agonist was examined. In terms of reducing the flexibility of molecule, hit compound 1 was modified to improve S1P(1) agonistic activity as well as selectivity over S1P(3) agonistic activity. Novel S1P agonists with cinnamyl scaffold or 1,2,5,6-tetrahydropyridine scaffold were identified. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2011.01.029