2-丁酮,3-(4-甲氧苯基)-3-甲基- | 14958-00-0

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 2-丁酮,3-(4-甲氧苯基)-3-甲基-
• 英文名称: 2-(4-methoxyphenyl)-2-methyl-3-butanone
• 英文别名: 3-(4-methoxyphenyl)-3-methylbutan-2-one；3-(p-methoxyphenyl)-3-methyl-2-butanone；3-(4-methoxy-phenyl)-3-methyl-butan-2-one；3-(4-Methoxy-phenyl)-3-methyl-butan-2-on；2-Methyl-2-(4-methoxy-phenyl)-butanon-(3)
• CAS: 14958-00-0
• 化学式: C₁₂H₁₆O₂
• mdl: MFCD09903698
• 分子量: 192.258
• InChiKey: GPTKQSXOITXAQH-UHFFFAOYSA-N

物化性质

• 沸点：
  89 °C(Press: 2 Torr)
• 密度：
  1.0283 g/cm3(Temp: 25 °C)

计算性质

• 辛醇/水分配系数(LogP)：
  2.4
• 重原子数：
  14
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.416
• 拓扑面积：
  26.3
• 氢给体数：
  0
• 氢受体数：
  2

安全信息

• 海关编码：
  2914509090

反应信息

• 作为反应物：
  描述：

  2-丁酮,3-(4-甲氧苯基)-3-甲基- 生成 1-(3-phenoxy-4-fluorophenyl)-4-(4-methoxyphenyl)-4-methyl-1-penten-3-one
  参考文献：
  名称：

  NAKATANI, KIYOSHI;NUMATA, SATOSHI;KODAKA, KENJI;ODA, KENGO;SHIRAISHI, SHI+

  摘要：

  DOI：
• 作为产物：
  描述：

  2-(4-methoxy-phenyl)-3-methyl-butane-2,3-diol 在 硫酸 作用下， 生成 2-丁酮,3-(4-甲氧苯基)-3-甲基-
  参考文献：
  名称：

  Neophyl-type Azo Compounds¹; Their Decomposition and Rearrangement of the Neophyl-type Free Radical

  摘要：

  DOI：

  10.1021/ja01550a034

文献信息

• [EN] PYRAZOLE DERIVATIVES HAVING ACTIVITY AGAINST PAIN<br/>[FR] DÉRIVÉS DE PYRAZOLE AYANT UNE ACTIVITÉ CONTRE LA DOULEUR
  申请人：ESTEVE LABOR DR

  公开号：WO2018001973A1

  公开（公告）日：2018-01-04

  The present invention relates to pyrazole derivatives of formula (I) having pharmacological activity towards the α2δ subunit, in particular the α2δ-1 subunit, of the voltage-gated calcium channel, in particular having dual pharmacological activity towards both the α2δ subunit, in particular the α2δ-1 subunit, of the voltage-gated calcium channel and the μ-opioid receptor. The present invention also relates to processes of preparation of such compounds, to pharmaceutical compositions comprising them, and to their use in therapy, in particular for the treatment of pain.

  本发明涉及具有药理活性的式（I）的吡唑衍生物，特别是对于电压门控钙通道的α2δ亚基，特别是对于电压门控钙通道的α2δ-1亚基，具有双重药理活性，特别是对于电压门控钙通道的α2δ亚基，特别是对于电压门控钙通道的α2δ-1亚基，以及μ-阿片受体。本发明还涉及制备这类化合物的方法，包括它们的药物组合物，以及它们在治疗中的使用，特别是用于疼痛治疗。
• Dynamic Path Bifurcation in the Beckmann Reaction: Support from Kinetic Analyses
  作者：Yutaro Yamamoto、Hiroto Hasegawa、Hiroshi Yamataka

  DOI：10.1021/jo200728t

  日期：2011.6.3

  excellent linear correlations with slopes of near unity. The results support the occurrence of path bifurcation after the rate-determining TS of the Beckmann rearrangement/fragmentation reaction, which has previously been proposed on the basis of molecular dynamics simulations. It was concluded that path-bifurcation phenomenon could be more common than thought and that a reactivity-selectivity argument based

  当迁移基团具有合理的阳离子稳定性时，肟与酰胺的反应（称为贝克曼重排）可能发生断裂，形成碳正离子+腈。CH 3 CN水溶液中1-取代苯基-2-丙酮酮衍生物（7 -X）和相关底物（8 -X，9a -X）的肟磺酸盐的反应既产生了重排产物（酰胺）又产生了裂解产物（醇） ），其比例取决于系统；7 -X的反应主要产生酰胺，而9a -X的主要产物为醇。日志k –log k系统之间的曲线给出了极好的线性相关性，其斜率接近于1。结果支持贝克曼重排/片段化反应的速率确定TS后路径分支的发生，这是先前在分子动力学模拟的基础上提出的。得出的结论是，路径分叉现象可能比想像的更为普遍，并且基于传统TS理论的反应性-选择性论点甚至可能并不总是适用于即使是著名的教科书有机反应。
• Intramolecular Electron Transfer Initiated Cation and Radical Formation through Carbon−Carbon Bond Activation
  作者：Wangyang Tu、Paul E. Floreancig

  DOI：10.1021/ol070850k

  日期：2007.6.1

  Radical cations can be formed in a spatially and temporally controlled manner by appending a sacrificial photooxidant to an easily oxidized substrate, leading to intramolecular electron transfer upon irradiation. The anthraquinone carboxyl group is an effective photooxidant that can promote single electron oxidation from an appended arene. The resulting intermediates undergo a cleavage reaction through

  通过将牺牲性光氧化剂附加到易氧化的底物上，可以在空间和时间上控制自由基的形式形成自由基阳离子，从而在辐照时导致分子内电子转移。蒽醌羧基是一种有效的光氧化剂，可以促进附加的芳烃的单电子氧化。所得的中间体通过碳-碳键活化进行裂解反应，以提供阳离子或自由基进行反应以形成一系列产物。
• Facile Synthesis of 3-(p-Alkoxyphenyl)-3-Methyl-2-Butanones
  作者：Geetha Gopalakrishnan、S. Anandhi

  DOI：10.1080/00397919508011795

  日期：1995.9

  Abstract A novel procedure for the preparation of 3-(p-hydroxyphenyl)-3-methyl-2-butanone, in excellent yield, is described via a simple AlCl3 catalysed rearrangement of p-ethoxy-pivalophenone. Various 3-(p-alkoxyphenyl)-3-methyl-2-butanones have been synthesised by the O-alkylation of the phenolic compound.

  摘要 描述了一种通过简单的 AlCl3 催化对乙氧基新戊苯酮的重排制备 3-(对羟基苯基)-3-甲基-2-丁酮的新方法，收率极好。已经通过酚类化合物的 O-烷基化合成了各种 3-(对烷氧基苯基)-3-甲基-2-丁酮。
• Certain aryl-alkane-2-pyridyloxy-phenyl derivatives having insecticidal
  申请人：Mitsui Toatsu Chemicals, Inc.

  公开号：US04661501A1

  公开（公告）日：1987-04-28

  The present invention relates to novel aromatic alkane derivatives represented by the following general formula (I): ##STR1## wherein Ar stands for a substituted or unsubstituted phenyl or naphthyl group, R.sup.1 stands for a methyl, ethyl or isopropyl group and R.sup.2 stands for a hydrogen atom or a methyl group, or R.sup.1 and R.sup.2 together with the carbon to which they are attached jointly represent a substituted or unsubstituted cycloalkyl group and R.sup.3, stands for a fundamental group of an alcohol which is usually used in a form of R.sup.3 OH as to natural or synthetic pyrethroids, and also to the uses of these compounds. These compounds of the present invention have excellent insecticidal and acaricidal activities while the toxicities of these compounds are very low.

  本发明涉及一种由以下一般式（I）表示的新的芳香族烷基衍生物：##STR1##其中Ar代表取代或未取代的苯基或萘基，R.sup.1代表甲基、乙基或异丙基基团，R.sup.2代表氢原子或甲基基团，或者R.sup.1和R.sup.2与它们所连接的碳原子共同代表取代或未取代的环烷基团，而R.sup.3代表通常以R.sup.3 OH形式使用的醇的基团，作为天然或合成拟除虫菊酯的形式，以及这些化合物的用途。本发明的这些化合物具有优异的杀虫和杀螨活性，而这些化合物的毒性非常低。