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4-isopropyl-2-vinylaniline | 1395060-17-9

中文名称
——
中文别名
——
英文名称
4-isopropyl-2-vinylaniline
英文别名
2-Ethenyl-4-propan-2-ylaniline;2-ethenyl-4-propan-2-ylaniline
4-isopropyl-2-vinylaniline化学式
CAS
1395060-17-9
化学式
C11H15N
mdl
——
分子量
161.247
InChiKey
KONKEPGXVYAMRU-UHFFFAOYSA-N
BEILSTEIN
——
EINECS
——
  • 物化性质
  • 计算性质
  • ADMET
  • 安全信息
  • SDS
  • 制备方法与用途
  • 上下游信息
  • 反应信息
  • 文献信息
  • 表征谱图
  • 同类化合物
  • 相关功能分类
  • 相关结构分类

计算性质

  • 辛醇/水分配系数(LogP):
    3.1
  • 重原子数:
    12
  • 可旋转键数:
    2
  • 环数:
    1.0
  • sp3杂化的碳原子比例:
    0.27
  • 拓扑面积:
    26
  • 氢给体数:
    1
  • 氢受体数:
    1

上下游信息

  • 上游原料
    中文名称 英文名称 CAS号 化学式 分子量

反应信息

  • 作为反应物:
    描述:
    4-isopropyl-2-vinylaniline 在 bis-triphenylphosphine-palladium(II) chloride 、 三苯基膦 作用下, 以 乙醚正己烷二氯甲烷甲苯 为溶剂, 反应 1.0h, 生成 8-isopropyl-1-vinyl-1,2-dihydrobenzo[e][1,3,2]oxazaborolo[3,2-a][1,2]azaborinine
    参考文献:
    名称:
    钯催化 N-H/B-H 双活化 1,2-氮杂硼烷对映选择性合成恶氮硼烷
    摘要:
    已经证明了 1,2-氮杂硼烷的催化 N-H/B-H 双活化。多种 1,2-氮杂硼烷通过 N-H/B-H 键断裂与碳酸乙烯亚乙酯进行环加成反应,在温和条件下生成独特的多环恶氮硼烷。此外,1,2-氮杂硼烷的高度对映选择性直接官能化得到手性三环恶氮硼烷。
    DOI:
    10.1002/anie.202113558
  • 作为产物:
    描述:
    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
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文献信息

  • Method for Accessing Nitrogen-Containing, <i>B</i>-Heteroaryl-Substituted 2,1-Borazaronaphthalenes
    作者:Geraint H. M. Davies、Zhao-Zhao Zhou、Matthieu Jouffroy、Gary A. Molander
    DOI:10.1021/acs.joc.6b02574
    日期:2017.1.6
    The azaborine motif provides a mimic of aromatic systems through replacement of a C═C bond with a B-N bond. In particular, 2,1-borazaronaphthalenes, accessible through robust methods of synthesis and subsequent functionalization, afford an ideal platform to use for a variety of applications. However, the scope of substructures for this archetype has been limited by the lack of nitrogen-containing heteroaryls that can be incorporated within them. In this study, modified reaction conditions were developed to provide access to a wider range of substructures.
  • DNA ALKYLATING AGENTS
    申请人:OBI PHARMA, INC.
    公开号:EP3277380B1
    公开(公告)日:2020-09-16
  • [EN] METHODS FOR RAPID SYNTHESIS OF PYRANOANTHOCYANINS<br/>[FR] PROCÉDÉS DE SYNTHÈSE RAPIDE DE PYRANOANTHOCYANINES
    申请人:OHIO STATE INNOVATION FOUNDATION
    公开号:WO2021163679A1
    公开(公告)日:2021-08-19
    The present disclosure provides methods for the rapid synthesis of pyranoanthocyanins.
  • Design, Synthesis, and Biological Evaluation of Novel Transrepression-Selective Liver X Receptor (LXR) Ligands with 5,11-Dihydro-5-methyl-11-methylene-6<i>H</i>-dibenz[<i>b</i>,<i>e</i>]azepin-6-one Skeleton
    作者:Atsushi Aoyama、Kaori Endo-Umeda、Kenji Kishida、Kenji Ohgane、Tomomi Noguchi-Yachide、Hiroshi Aoyama、Minoru Ishikawa、Hiroyuki Miyachi、Makoto Makishima、Yuichi Hashimoto
    DOI:10.1021/jm3002394
    日期:2012.9.13
    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.
  • Enantioselective Synthesis of Oxazaborolidines by Palladium‐Catalyzed N−H/B−H Double Activation of 1,2‐Azaborines
    作者:Taiki Morita、Hiroki Murakami、Yasunobu Asawa、Hiroyuki Nakamura
    DOI:10.1002/anie.202113558
    日期:2022.2.7
    Catalytic N−H/B−H double activation of 1,2-azaborines has been demonstrated. A wide variety of 1,2-azaborines underwent cycloaddition with vinylethylene carbonate through N−H/B−H bond cleavage to produce unique polycyclic oxazaborolidines under mild conditions. Furthermore, highly enantioselective direct functionalization of 1,2-azaborines afforded chiral tricyclic oxazaborolidines.
    已经证明了 1,2-氮杂硼烷的催化 N-H/B-H 双活化。多种 1,2-氮杂硼烷通过 N-H/B-H 键断裂与碳酸乙烯亚乙酯进行环加成反应,在温和条件下生成独特的多环恶氮硼烷。此外,1,2-氮杂硼烷的高度对映选择性直接官能化得到手性三环恶氮硼烷。
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