2-(2-carboxyethyl)-5,7-dimethoxy-3-(4-methoxyphenyl)-4H-chromen-4-one | 263698-80-2

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 异黄酮类化合物
• 英文名称: 2-(2-carboxyethyl)-5,7-dimethoxy-3-(4-methoxyphenyl)-4H-chromen-4-one
• 英文别名: 3-[5,7-dimethoxy-3-(4-methoxyphenyl)-4-oxochromen-2-yl]propanoic acid
• CAS: 263698-80-2
• 化学式: C₂₁H₂₀O₇
• 分子量: 384.386
• InChiKey: SAHHMBOIHAIBKX-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.5
• 重原子数：
  28.0
• 可旋转键数：
  7.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.24
• 拓扑面积：
  95.2
• 氢给体数：
  1.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  2-(2-carboxyethyl)-5,7-dimethoxy-3-(4-methoxyphenyl)-4H-chromen-4-one 在 三溴化硼 作用下， 以 二氯甲烷 为溶剂， 反应 24.0h， 以27%的产率得到3-[5,7-dihydroxy-3-(4-hydroxyphenyl)-4-oxo-4H-chromen-2-yl]propanoic acid
  参考文献：
  名称：

  Syntheses of Novel Hapten–Protein Conjugates for Production of Highly Specific Antibodies to Formononetin, Daidzein and Genistein

  摘要：

  The syntheses of novel hapten-carrier protein conjugates are described. Isoflavones functionalised in C2 were coupled to bovine serum albumin or swine thyroglobulin. The antibodies obtained were used for the development of ELISAs (enzyme-linked immunosorbent assays) to measure the three isoflavones with IC50 ranging from 15.6 to 100 ng/mL. (C) 1999 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4020(99)00993-x
• 作为产物：
  描述：

  对甲氧基苯乙酸 在 三氟化硼乙醚 、 lithium hexamethyldisilazane 作用下， 以 四氢呋喃 、 正己烷 为溶剂， 反应 18.0h， 生成 2-(2-carboxyethyl)-5,7-dimethoxy-3-(4-methoxyphenyl)-4H-chromen-4-one
  参考文献：
  名称：

  Syntheses of Novel Hapten–Protein Conjugates for Production of Highly Specific Antibodies to Formononetin, Daidzein and Genistein

  摘要：

  The syntheses of novel hapten-carrier protein conjugates are described. Isoflavones functionalised in C2 were coupled to bovine serum albumin or swine thyroglobulin. The antibodies obtained were used for the development of ELISAs (enzyme-linked immunosorbent assays) to measure the three isoflavones with IC50 ranging from 15.6 to 100 ng/mL. (C) 1999 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4020(99)00993-x