环丁基(4-甲氧基苯基)甲酮 | 100121-80-0

• 分子结构分类: 有机化合物 - 有机氧化合物
• 中文名称: 环丁基(4-甲氧基苯基)甲酮
• 英文名称: Cyclobutyl-(4-methoxy-phenyl)-methanone
• 英文别名: <4-Methoxy-benzoyl>-cyclobutan；(4-Methoxy-benzoyl)-cyclobutan；Cyclobutyl 4-methoxyphenyl ketone；cyclobutyl-(4-methoxyphenyl)methanone
• CAS: 100121-80-0
• 化学式: C₁₂H₁₄O₂
• 分子量: 190.242
• InChiKey: ZFYOOJLCJQTVHL-UHFFFAOYSA-N

物化性质

• 沸点：
  320.3±15.0 °C(Predicted)
• 密度：
  1.106±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.6
• 重原子数：
  14
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.42
• 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：

  环丁基(4-甲氧基苯基)甲酮 在 硫酸 作用下， 以 乙醚 为溶剂， 反应 2.33h， 生成 6a'-methyl-2'-(methylthio)-4',5',6',6a'-tetrahydro-3a'-Hspiro[cyclohexa[2,5]diene-1,3'-cyclopenta[b]pyrrol]-4-one
  参考文献：
  名称：

  3,4-二氢异喹啉和2-氮杂螺[4.5]癸烷（螺吡咯啉）的泛醇-细胞色素c还原酶抑制活性的合成与预测

  摘要：

  异喹啉在植物生物碱中排名第二。天然异喹啉和合成异喹啉衍生物表现出许多生物学活性。在这项研究中，已开发出通过环己基或环戊基部分经C（3）-C（4）键退火的3,4-二氢异喹啉和2-氮杂螺[4.5]癸烷（螺吡咯啉）衍生物的合成方法。与通过软件预测生物活性的结果一致，在泛醇-细胞色素c还原酶（bc 1复合物）模型上进行了分子对接。发现化合物6e和12a，d为电位Q 0牛bc 1复合物的位点抑制剂。

  DOI：

  10.1002/jhet.3551
• 作为产物：
  描述：

  环丁基甲酸 在 aluminum (III) chloride 、 氯化亚砜 作用下， 以 二氯甲烷 为溶剂， 反应 6.5h， 生成 环丁基(4-甲氧基苯基)甲酮
  参考文献：
  名称：

  苯乙烯的电化学[4 + 2]环-重排-芳构化：萘衍生物的合成

  摘要：

  我们报告了第一种电化学策略，通过在温和的条件下通过[4 + 2]苯乙烯的重环-重排-芳构化来合成官能化的萘衍生物。电解不需要金属，氧化剂和高价底物，这表明了原子和阶跃经济的理想选择。分离出4-甲氧基α-甲基苯乙烯的[4 + 2]环加成反应产生的脱氢二聚体，并证明是随后氧化脱氢形成碳阳离子的关键中间体，该碳阳离子经过重排-芳构化得到最终产物。该反应代表了一步即可构建多取代萘嵌段的强大途径。

  DOI：

  10.1002/anie.201902315

文献信息

• Fragrance and flavour compositions
  申请人：Givaudan SA

  公开号：EP1269982A1

  公开（公告）日：2003-01-02

  The invention relates to phenyl-cycloalkanes of formula (I) wherein the groups R1 to R6 are defined in the specification.

  该发明涉及公式（I）中的苯基环烷，其中基团R1到R6在说明书中定义。
• 10.1021/acs.orglett.4c01537
  作者：Xuan, Guo-Rong、Chen, Xin-Kai、Liu, Miao-Chang、Zhou, Yun-Bing、Wu, Hua-Yue

  DOI：10.1021/acs.orglett.4c01537

  日期：——

  A deselenylative protocol that enables the construction of the C–C and C–N bonds has been disclosed. By using acyl chloride/AgOTf as an efficient acylation reagent, diarylselenides smoothly undergo deselenylative acylation to produce a series of aroyl compounds. In addition, deselenylative nitration can be enabled by a mild nitration reagent consisting of TsCl and AgNO3, furnishing a diverse array

  已公开了一种能够构建 C-C 和 C-N 键的脱硒方案。利用酰氯/AgOTf作为高效酰化试剂，二芳基硒化物顺利地进行脱硒酰化反应，生成一系列芳酰基化合物。此外，可以通过由 TsCl 和 AgNO 3组成的温和硝化试剂实现脱硒硝化，从而提供多种硝基芳香族化合物。
• Aromatase inhibition by 5-substituted pyrimidines and dihydropyrimidines
  作者：Harold M. Taylor、C. David Jones、James D. Davenport、Kenneth S. Hirsch、T. J. Kress、Dix Weaver

  DOI：10.1021/jm00391a016

  日期：1987.8

  The inhibition of estrogen biosynthesis has been suggested to be an effective treatment of hormone-dependent diseases, particularly breast cancer. Several series of 5-substituted pyrimidine derivatives have been synthesized and tested for their ability to inhibit the enzyme aromatase (estrogen synthetase). Compounds were evaluated in an in vitro assay that measured the inhibition of rat ovarian microsomal aromatase activity. Greatest inhibitory activity was achieved in the cases of diarylpyrimidinemethanols and diarylpyrimidinyl methanes which were substituted in the 4- and 4'-positions with electron-withdrawing substituents, particularly Cl.
• Stability−Reactivity Relation on the Reaction of β,β-Disubstituted Vinyl Cations with Ethanol
  作者：Shinjiro Kobayashi、Yuji Hori、Toshinori Hasako、Ken-ichi Koga、Hiroshi Yamataka

  DOI：10.1021/jo9603441

  日期：1996.1.1

  A family of beta,beta-disubstituted alpha-(p-methoxyphenyl)vinyl cations has been generated by the laser flash photolysis of the corresponding vinyl bromides, and the rates of reactions of the cations with ethanol in acetonitrile have been measured at 25 degrees C. The observed rate constants differ greatly depending on the substituents, ranging from 3.05 x 10(5) L mol(-1) s(-1) to 8.18 x 10(7) L mol(-1) s(-1). The thermodynamic stabilities of the vinyl cations have been estimated by means of ab initio MO calculations for model compounds, which reveals that their stability is almost unaffected by beta,beta-dialkyl substituents. In the present system, therefore, the stability-reactivity relation, in which a less stable cation is expected to show higher reactivity, breaks down. Several model transition structures have been considered in the MO calculations, and the results indicate that the beta substituents can move away from the incoming nucleophile to avoid steric congestion but that there still exists a large steric repulsion in the transition state; The calculations indicate that the reactivity of the vinyl cations is primarily controlled by this steric effect, which is the reason for the breakdown of the stability-reactivity relationship.
• TAYLOR, H. M.;JONES, C. D.;DAVENPORT, J. D.;HIRSCH, K. S.;KRESS, T. J.;WE+, J. MED. CHEM., 30,(1987) N 8, 1359-1365
  作者：TAYLOR, H. M.、JONES, C. D.、DAVENPORT, J. D.、HIRSCH, K. S.、KRESS, T. J.、WE+

  DOI：——

  日期：——