1-bromo-4-(1-ethylpropyl)benzene | 59734-87-1

• 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: 1-bromo-4-(1-ethylpropyl)benzene
• 英文别名: 1-bromo-4-(pentan-3-yl)benzene；3-(4-Bromphenyl)-pentan；1-bromo-4-pentan-3-ylbenzene
• CAS: 59734-87-1
• 化学式: C₁₁H₁₅Br
• 分子量: 227.144
• InChiKey: IATZBGUTNZLIAV-UHFFFAOYSA-N

物化性质

• 沸点：
  108-109 °C(Press: 0.8 Torr)
• 密度：
  1.203±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  4.8
• 重原子数：
  12
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.45
• 拓扑面积：
  0
• 氢给体数：
  0
• 氢受体数：
  0

反应信息

• 作为反应物：
  描述：

  1-bromo-4-(1-ethylpropyl)benzene 在 正丁基锂 、 钾硼氢 、 乙醇 作用下， 以 四氢呋喃 、 正己烷 为溶剂， 反应 19.7h， 生成 4-(1-Ethylpropyl)benzyl alcohol
  参考文献：
  名称：

  AMINOPYRIDINE COMPOUND

  摘要：

  本发明涉及一种由以下公式（I）表示的化合物或其药学上可接受的盐，含有该化合物的医药组合物，以及用于治疗或预防呼吸道疾病或青光眼的医药组合物。

  公开号：

  US20120259123A1
• 作为产物：
  描述：

  3-苯基戊烷 在 盐酸 、 N-溴代丁二酰亚胺(NBS) 、 硝基甲烷 作用下， 以73 %的产率得到1-bromo-4-(1-ethylpropyl)benzene
  参考文献：
  名称：

  硝基甲烷辅助布朗斯台德酸催化烷基芳烃区域选择性卤化

  摘要：

  制备卤代烷基芳烃的最普遍的策略面临着一个显着的挑战：低区域选择性。因此，烷基芳烃的高度区域选择性卤化仍然是一个未解决的问题。本文公开了通过硝基甲烷辅助的布朗斯台德酸催化进行烷基芳族化合物的高度区域选择性卤化。在温和的反应条件下，可以高收率和优异的区域选择性获得多种卤代烷基芳烃。质子酸与溶剂硝基甲烷的氢键促进了这种转变。

  DOI：

  10.1016/j.mcat.2023.113777

文献信息

• Electrophilic aromatic substitution. Part XVII. Protiodetritiation of some cycloalkyl- and secondary alkyl-benzenes. A linear free energy relationship for ortho-aromatic substitution
  作者：M. M. Jean Le Guen、Roger Taylor

  DOI：10.1039/p29760000559

  日期：——

  distribution in the Wheland intermediate. This correlation permits the first assignment of meaningful σ+ortho substituent constants for application to electrophilic substitutions of these compounds (but not their analogous side-chain reactions). Exchange at the ortho-positions of 1-ethylbutyl- and 1-ethylpropyl-benzene may be slightly hindered; exchange in these compounds was also accompanied by an intermolecular

  根据三氟乙酸在70°下测得的某些环烷基和仲烷基苯（RPh）的电去铁酸酯化速率，可以确定邻位和对位取代的部分速率因子如下：（R =）环丁基，455 ，1,070；环戊基473,1 195：环己基406，886：1-甲基乙基，223，544; 1-甲基丙基，244，690：1-乙基丙基，196，682：1-乙基丁基，217，685。除后两种化合物外，每个烷基苯给出的常数log f o：log f p氢交换中大量其他芳香族化合物的比率为0.865±0.025；该比率是由Wheland中间体中的电荷分布精确预测的。这种相关性允许首先分配有意义的σ +邻位取代基常数，以应用于这些化合物的亲电子取代（但不允许其类似的侧链反应）。交易所在邻1-乙基丁基-苯和1-乙基丙基-苯的-位可能会稍微受阻；这些化合物之间的交换还伴随着分子间表面催化的烷基迁移，该迁移可能在空间上加速。讨论了环状取代基相对于其开链类似
• [EN] CHEMICAL COMPOUNDS<br/>[FR] COMPOSÉS CHIMIQUES
  申请人：BORAGEN INC

  公开号：WO2021061823A1

  公开（公告）日：2021-04-01

  The present disclosure describes novel compounds, or their pharmaceutically acceptable salts, pharmaceutical compositions containing them, and their medical uses. The compounds of the disclosure have activity as Janus kinase (JAK) inhibitors and are useful in the treatment or control of inflammation, auto-immune diseases, cancer, and other disorders and indications where modulation of JAK would be desirable. Also described herein are methods of treating inflammation, auto-immune diseases, cancer, and other conditions susceptible to inhibition of JAK by administering a compound herein described.

  本公开描述了新颖化合物或其药用盐、含有它们的药物组合物以及它们的医药用途。本公开的化合物具有作为Janus激酶（JAK）抑制剂的活性，并且在治疗或控制炎症、自身免疫疾病、癌症以及其他需要调节JAK的紊乱和适应症方面是有用的。本文还描述了通过给予本文描述的化合物来治疗炎症、自身免疫疾病、癌症以及其他容易受到JAK抑制影响的疾病的方法。
• Engineered Chimeric Enzymes as Tools for Drug Discovery:  Generating Reliable Bacterial Screens for the Detection, Discovery, and Assessment of Estrogen Receptor Modulators
  作者：Georgios Skretas、Aggeliki K. Meligova、Carolina Villalonga-Barber、Dimitra J. Mitsiou、Michael N. Alexis、Maria Micha-Screttas、Barry R. Steele、Constantinos G. Screttas、David W. Wood

  DOI：10.1021/ja067754j

  日期：2007.7.1

  Engineered protein-based sensors of ligand binding have emerged as attractive tools for the discovery of therapeutic compounds through simple screening systems. We have previously shown that engineered chimeric enzymes, which combine the ligand-binding domains of nuclear hormone receptors with a highly sensitive thymidylate synthase reporter, yield simple sensors that report the presence of hormone-like compounds through changes in bacterial growth. This work describes an optimized estrogen sensor in Escherichia coli with extraordinary reliability in identifying diverse estrogenic compounds and in differentiating between their agonistic/antagonistic pharmacological effects. The ability of this system to assist the discovery of new estrogen-mimicking compounds was validated by screening a small compound library, which led to the identification of two structurally novel estrogen receptor modulators and the accurate prediction of their agonistic/antagonistic biocharacter in human cells. Strong evidence is presented here that the ability of our sensor to detect ligand binding and recognize pharmacologically critical properties arises from allosteric communication between the artificially combined protein domains, where different ligand-induced conformational changes in the receptor are transmitted to the catalytic domain and translated to distinct levels of enzymic efficiency. To the best of our knowledge, this is one of the first examples of an engineered enzyme with the ability to sense multiple receptor conformations and to be either activated or inactivated depending on the nature of the bound effector molecule. Because the proposed mechanism of ligand dependence is not specific to nuclear hormone receptors, we anticipate that our protein engineering strategy will be applicable to the construction of simple sensors for different classes of (therapeutic) binding proteins.
• WO2008/33455
  申请人：——

  公开号：——

  公开（公告）日：——
• ETHYL N-BOC PIPERIDINYL PYRAZOLO PYRIDONES AS JANUS KINASE INHIBITORS
  申请人：Merck Sharp & Dohme Corp.

  公开号：EP3209296B1

  公开（公告）日：2019-07-10