2-bromo-4-dodecylaniline | 891780-19-1

• 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: 2-bromo-4-dodecylaniline
• CAS: 891780-19-1
• 化学式: C₁₈H₃₀BrN
• 分子量: 340.347
• InChiKey: ZZCXFBIXOLCPOK-UHFFFAOYSA-N

物化性质

• 熔点：
  38-40 °C
• 沸点：
  413.1±25.0 °C(Predicted)
• 密度：
  1.113±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  8.1
• 重原子数：
  20
• 可旋转键数：
  11
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.67
• 拓扑面积：
  26
• 氢给体数：
  1
• 氢受体数：
  1

反应信息

• 作为反应物：
  描述：

  2-bromo-4-dodecylaniline 在 1,1'-双(二苯基膦)二茂铁 、 bis(dibenzylideneacetone)-palladium⁽⁰⁾ 氢氧化钾 、 四丁基碘化铵 、 sodium t-butanolate 作用下， 以 四氢呋喃 、 甲苯 为溶剂， 反应 24.0h， 生成 (2-bromo-4-dodecylphenyl)(2,5-dibromo-4-iodophenyl)methylamine
  参考文献：
  名称：

  Syntheses, Structure, and Optical Properties of Ladder-Type Fused Azaborines

  摘要：

  Ladder-type fused azaborines were synthesized. X-ray crystallographic analysis of a pentacene-type molecule shown here revealed the planarity of a fused azaborine. It was revealed by UV-vis and fluorescence spectra that such fused molecular structures are efficient for the extension of pi-conjugated systems containing main group elements.

  DOI：

  10.1021/ol060539n
• 作为产物：
  描述：

  4-十二烷基苯胺 在 N-溴代丁二酰亚胺(NBS) 作用下， 以 二氯甲烷 为溶剂， 反应 20.0h， 以66%的产率得到2-bromo-4-dodecylaniline
  参考文献：
  名称：

  Design, Synthesis, and Biological Evaluation of Novel Transrepression-Selective Liver X Receptor (LXR) Ligands with 5,11-Dihydro-5-methyl-11-methylene-6H-dibenz[b,e]azepin-6-one Skeleton

  摘要：

  To obtain novel transrepression-selective liver X receptor (LXR) ligands, we adopted a strategy of reducing the transactivational agonistic activity of the 5,11-dihydro-5-methyl-11-methylene-6H-dibenz[b,e]azepin-6-one derivative 10, which exhibits LXR-mediated transrepressional and transactivational activity. Structural modification of 10 based on the reported X-ray crystal structure of the LXR ligand-binding domain led to a series of compounds, of which almost all exhibited transrepressional activity at 1 or 10 mu M but showed no transactivational activity even at 30 mu M. Among the compounds obtained, 18 and 22 were confirmed to have LXR-dependent transrepressional activity by using peritoneal macrophages from wild-type and LXR-null mice. A newly developed fluorescence polarization assay indicated that they bind directly to LXR alpha. Next, further structural modification was performed with the guidance of docking simulations with LXR alpha, focusing on enhancing the binding of the ligands with LXR alpha through the introduction of substituents or heteroatom(s). Among the compounds synthesized, compound 48, bearing a hydroxyl group, showed potent, selective, and dose-dependent transrepressional activity.

  DOI：

  10.1021/jm3002394

文献信息

• SUBSTITUTED BENZOCHALCOGENOACENE COMPOUND, THIN FILM COMPRISING THE COMPOUND, AND ORGANIC SEMICONDUCTOR DEVICE INCLUDING THE THIN FILM
  申请人：Miyata Yasuo

  公开号：US20120190868A1

  公开（公告）日：2012-07-26

  Provided are a novel compound suitable as an organic semiconductor material, the compound being a substituted benzochalcogenoacene compound represented by the formula (1), a thin film comprising the compound, and an organic semiconductor device having the thin film as a component. In the formula (1), each E independently represents a sulfur or selenium atom, and R 1 and R 2 each independently represents a hydrogen atom, an optionally substituted C 4-30 alkyl group, an optionally substituted C 4-30 alkoxy group, an optionally substituted C 6-30 aryl group, an optionally substituted C 7-30 aralkyl group, an optionally substituted C 4-30 heteroaryl group, an optionally substituted C 5-30 heteroaralkyl group, or an optionally fluorinated C 3-30 trialkylsilyl group, both R 1 and R 2 being not hydrogen atoms.

  提供了一种新型化合物，适用于有机半导体材料，该化合物是由式（1）表示的取代苯基硫属或硒属芴化合物，还包括该化合物的薄膜以及将该薄膜作为组件的有机半导体器件。在式（1）中，每个E分别表示硫或硒原子，R1和R2各自独立地表示氢原子、可选取代的C4-30烷基、可选取代的C4-30烷氧基、可选取代的C6-30芳基、可选取代的C7-30芳基烷基、可选取代的C4-30杂环芳基、可选取代的C5-30杂环芳基烷基或可选氟化的C3-30三取代硅烷基，R1和R2均不是氢原子。
• Strongly Polarized π-Extended 1,4-Dihydropyrrolo[3,2-b]pyrroles Fused with Tetrazolo[1,5-a]quinolines
  作者：Mohammad B. Teimouri、Irena Deperasińska、Matt Rammo、Marzena Banasiewicz、Charles W. Stark、Łukasz Dobrzycki、Michał K. Cyrański、Aleksander Rebane、Daniel T. Gryko

  DOI：10.1021/acs.joc.3c02916

  日期：2024.4.5

  multicomponent reaction affording 1,4-dihydropyrrolo[3,2-b]pyrroles combined with intramolecular direct arylation enables assembly of these products in just three steps from anilines with overall yields exceeding 30%. The planarized, ladder-type heteroacenes possess up to 14 conjugated rings. These nominally quadrupolar materials exhibit efficient fluorescence with wavelengths spanning most of the visible spectrum

  已经开发出一种由两个吸电子喹啉或四唑并[1,5- a ]喹啉支架组成的1,4-二氢吡咯并[3,2- b ]吡咯的直接途径。提供 1,4-二氢吡咯并[3,2- b ]吡咯的多功能多组分反应与分子内直接芳基化相结合，只需三个步骤即可从苯胺组装这些产物，总产率超过 30%。平面化梯型杂并苯拥有多达 14 个共轭环。这些名义上的四极材料表现出高效的荧光，波长跨越大部分可见光谱，从绿-黄（对于具有联芳基桥的染料）到橙-红色（对于完全融合的系统）。在许多情况下，荧光量子产率大，溶剂化荧光变色效应强，并且即使在结晶状态下也能保持荧光。使用量子化学方法对这些分子结构的电子结构进行分析表明，侧翼杂环的特征和位置决定了HOMO和LUMO的形状及其向N-芳基取代基的延伸，从而影响摩尔吸收系数的值。对双光子吸收 (2PA) 特性的实验研究表明，它发生在 700–800 nm 范围内，明显偏离拉波特宇称选择规则，这可能归因于赫茨伯格-泰勒对振动允许的
• EP2452942
  申请人：——

  公开号：——

  公开（公告）日：——