4-(4-methoxyphenyl)phenylacetic acid chloride | 92435-57-9

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 4-(4-methoxyphenyl)phenylacetic acid chloride
• 英文别名: p-(p-Methoxyphenyl)phenylacetylchlorid；(4'-methoxy-biphenyl-4-yl)-acetyl chloride；4a(2)-Methoxy[1,1a(2)-biphenyl]-4-acetyl chloride；2-[4-(4-methoxyphenyl)phenyl]acetyl chloride
• CAS: 92435-57-9
• 化学式: C₁₅H₁₃ClO₂
• 分子量: 260.72
• InChiKey: UCTFUGCFDIQFPR-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4
• 重原子数：
  18
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.13
• 拓扑面积：
  26.3
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  4-(4-methoxyphenyl)phenylacetic acid chloride 在 乙醚 作用下， 生成 1-(4'-methoxy-biphenyl-4-yl)-2-methyl-3-[2]pyridyl-propan-2-ol
  参考文献：
  名称：

  Piperidine Compounds. VII. The Synthesis of Arylpiperidinemethanol and Arylpiperidineëthanol Compounds

  摘要：

  DOI：

  10.1021/ja01533a044
• 作为产物：
  描述：

  1-(4-甲氧基-联苯-4-基)-乙酮 在 吗啉 、 sodium hydroxide 、 氯化亚砜 、 sulfur 作用下， 反应 38.0h， 生成 4-(4-methoxyphenyl)phenylacetic acid chloride
  参考文献：
  名称：

  通过分子设计控制热致液晶中的卟啉取向。时间分辨 EPR 研究

  摘要：

  客体卟啉在热致向列液晶主相中的分子相容性被证明可以控制卟啉发色团的取向。以这种方式，在向列相中平行于指向矢的卟啉平面的法向排列通过在环平面的一侧连接与卟啉环正交的介晶型附属物而反转为垂直取向。即使在各向同性相中，这种分子设计也导致卟啉的头对尾排序。得出的结论基于对光激发三重态的时间分辨 EPR 光谱的检测和分析

  DOI：

  10.1021/ja00036a005

文献信息

• Bisphosphonate Inhibition of the Exopolyphosphatase Activity of the <i>Trypanosoma brucei</i> Soluble Vacuolar Pyrophosphatase
  作者：Evangelia Kotsikorou、Yongcheng Song、Julian M. W. Chan、Stephanie Faelens、Zev Tovian、Erin Broderick、Norbert Bakalara、Roberto Docampo、Eric Oldfield

  DOI：10.1021/jm058220g

  日期：2005.9.1

  Trypanosoma brucei, the causative agent of African trypanosomiasis, contains a soluble, vacuolar pyrophosphatase, TbVSP1, not present in humans, which is essential for the growth of bloodstream forms in their mammalian host. Here, we report the inhibition of a recombinant TbVSP1 expressed in Escherichia coli by a panel of 81 bisphosphonates. The IC50 values were found to vary from similar to 2 to 850 mu M. We then used 3D QSAR (comparative molecular field and comparative molecular similarity index; CoMFA and CoMSIA) methods to analyze the enzyme inhibition results. The R-2 values for the experimental versus the QSAR-predicted activities were 0.78 or 0.61 for CoMFA and 0.79 or 0.68 for CoMSIA, for two different alignments. The root-mean-square (rms) pIC(50) error for the best CoMFA model was 0.41 for five test sets of five activity predictions, which translates to a factor of similar to 2.6 error in IC50 prediction. For CoMSIA, the rms pIC(50) error and error factors were 0.35 and 2.2, respectively. In general, the most active compounds contained both a single aromatic ring and a hydrogen bond donor feature. Thirteen of the more potent compounds were then tested in vivo in a mouse model of T. brucei infection. The most active compound in vivo provided a 40% protection from death with no apparent side effects, suggesting that further development of such compounds may be of interest.
• Trave; Bianchetti, Atti della Accademia Nazionale dei Lincei, Classe di Scienze Fisiche, Matematiche e Naturali, Rendiconti, 1951, vol. <8> 11, p. 94,97, 98
  作者：Trave、Bianchetti

  DOI：——

  日期：——