3-(5-Methoxy-2-methylphenyl)prop-2-enoic acid | 895738-06-4

• 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: 3-(5-Methoxy-2-methylphenyl)prop-2-enoic acid
• CAS: 895738-06-4
• 化学式: C₁₁H₁₂O₃
• 分子量: 192.214
• InChiKey: BLTSEDYVNCTMNS-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.2
• 重原子数：
  14
• 可旋转键数：
  3
• 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：

  3-(5-Methoxy-2-methylphenyl)prop-2-enoic acid 在 氢气 作用下， 以 异丙醇 为溶剂， 100.0~110.0 ℃ 、10.13 MPa 条件下， 反应 1.0h， 生成 3-(5-Methoxy-2-methylphenyl)propanoic acid
  参考文献：
  名称：

  Synthesis and Molecular Structure of D-Homo-B-nor-8α Analogs of Steroidal Estrogens

  摘要：

  According to the X-ray diffraction and NMR data, two D-homo-B-nor-8 alpha-analogs of steroidal estrogens in crystal and in solution have similar conformations. The distances between hydrogen atoms in their molecules, calculated ab initio and by the PM3 and MM(+) methods, correspond to those found experimentally. These results substantiated docking of the modified estrogens into ligand-binding pockets of various estrogen receptor isoforms with a view to search for compounds with improved biological properties. This was demonstrated using 17,17-dimethyl-D-homo-B-nor-8 alpha-estrone as an example.

  DOI：

  10.1134/s107042801010012x
• 作为产物：
  描述：

  丙二酸 、 5-甲氧基-2-甲基苯甲醛 在 哌啶 、 吡啶 作用下， 反应 8.0h， 以87%的产率得到3-(5-Methoxy-2-methylphenyl)prop-2-enoic acid
  参考文献：
  名称：

  Synthesis and Molecular Structure of D-Homo-B-nor-8α Analogs of Steroidal Estrogens

  摘要：

  According to the X-ray diffraction and NMR data, two D-homo-B-nor-8 alpha-analogs of steroidal estrogens in crystal and in solution have similar conformations. The distances between hydrogen atoms in their molecules, calculated ab initio and by the PM3 and MM(+) methods, correspond to those found experimentally. These results substantiated docking of the modified estrogens into ligand-binding pockets of various estrogen receptor isoforms with a view to search for compounds with improved biological properties. This was demonstrated using 17,17-dimethyl-D-homo-B-nor-8 alpha-estrone as an example.

  DOI：

  10.1134/s107042801010012x

文献信息

• Synthesis and Molecular Structure of D-Homo-B-nor-8α Analogs of Steroidal Estrogens
  作者：A. G. Shavva、O. I. Antimonova、D. V. Baigozin、G. L. Starova、S. I. Selivanov、S. N. Morozkina

  DOI：10.1134/s107042801010012x

  日期：2010.10

  According to the X-ray diffraction and NMR data, two D-homo-B-nor-8 alpha-analogs of steroidal estrogens in crystal and in solution have similar conformations. The distances between hydrogen atoms in their molecules, calculated ab initio and by the PM3 and MM(+) methods, correspond to those found experimentally. These results substantiated docking of the modified estrogens into ligand-binding pockets of various estrogen receptor isoforms with a view to search for compounds with improved biological properties. This was demonstrated using 17,17-dimethyl-D-homo-B-nor-8 alpha-estrone as an example.