Ethyl 3-(2-bromo-5-hydroxyphenyl)prop-2-enoate | 1217351-44-4

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 肉桂酸及其衍生物
• 英文名称: Ethyl 3-(2-bromo-5-hydroxyphenyl)prop-2-enoate
• CAS: 1217351-44-4
• 化学式: C₁₁H₁₁BrO₃
• 分子量: 271.111
• InChiKey: VKMWLMSWHFRLPE-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.9
• 重原子数：
  15
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.18
• 拓扑面积：
  46.5
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  Ethyl 3-(2-bromo-5-hydroxyphenyl)prop-2-enoate 在 水 、 sodium hydroxide 作用下， 以 甲醇 为溶剂， 反应 0.5h， 以86%的产率得到2-Bromo-5-hydroxycinnamic acid
  参考文献：
  名称：

  Molecular design of small organic molecules based on structural information for a conformationally constrained peptide that binds to G-CSF receptor

  摘要：

  Based on structural information for a peptide (P8-2KAQ) that binds to granulocyte-colony stimulating factor receptor (G-CSFR), small ligands with a biaryl scaffold were designed and their binding affinities were evaluated. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.12.010
• 作为产物：
  描述：

  磷酰基乙酸三乙酯 、 2-溴-5-羟基苯甲醛 在 sodium hydride 作用下， 以 四氢呋喃 为溶剂， 以80%的产率得到Ethyl 3-(2-bromo-5-hydroxyphenyl)prop-2-enoate
  参考文献：
  名称：

  Molecular design of small organic molecules based on structural information for a conformationally constrained peptide that binds to G-CSF receptor

  摘要：

  Based on structural information for a peptide (P8-2KAQ) that binds to granulocyte-colony stimulating factor receptor (G-CSFR), small ligands with a biaryl scaffold were designed and their binding affinities were evaluated. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.12.010