3-(4-甲氧基苯胺基)苯腈 | 458550-48-6

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 中文名称: 3-(4-甲氧基苯胺基)苯腈
• 中文别名: N-(3-氰基苯基)-n-(4-甲氧基苯基)胺
• 英文名称: 3-((4-methoxyphenyl)amino)benzonitrile
• 英文别名: N-(3-cyanophenyl)-N-(4-methoxyphenyl)amine；3-(4-methoxyanilino)benzonitrile
• CAS: 458550-48-6
• 化学式: C₁₄H₁₂N₂O
• mdl: MFCD04115346
• 分子量: 224.262
• InChiKey: YGKSTQAVTJYOJT-UHFFFAOYSA-N

物化性质

• 熔点：
  87-89 °C
• 沸点：
  381.7±27.0 °C(Predicted)
• 密度：
  1.17±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.2
• 重原子数：
  17
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.071
• 拓扑面积：
  45
• 氢给体数：
  1
• 氢受体数：
  3

安全信息

• 海关编码：
  2926909090

反应信息

• 作为产物：
  描述：

  4-氯苯甲醚 、 间氨基苯甲腈 在 potassium phosphate 、 水 、 palladium diacetate 、 2-二环己基磷-2,4,6-三异丙基联苯 作用下， 以 叔丁醇 为溶剂， 反应 1.0h， 以93%的产率得到3-(4-甲氧基苯胺基)苯腈
  参考文献：
  名称：

  Water-Mediated Catalyst Preactivation: An Efficient Protocol for C−N Cross-Coupling Reactions

  摘要：

  A protocol for forming a highly active Pd(0) catalyst from Pd(OAC)(2), water, and biaryldialkylphosphine ligands has been developed. This protocol generates a catalyst system, which exhibits excellent reactivity and efficiency in the coupling of a variety of amides and anilines with aryl chlorides.

  DOI：

  10.1021/ol801285g

文献信息

• A New General Preparation of Polyfunctional Diarylamines by the Addition of Functionalized Arylmagnesium Compounds to Nitroarenes
  作者：Ioannis Sapountzis、Paul Knochel

  DOI：10.1021/ja026718r

  日期：2002.8.1

  The addition of functionalized arylmagnesium halides to nitroarenes in THF (-20 degrees C, 2 h) provides, after reductive workup (FeCl(2), NaBH(4)), various polyfunctional diarylamines in 63-86% yield. Heterocyclic arylated amines can be prepared by this one-pot procedure. A mechanistic rationale of this reaction is given.

  在 THF 中向硝基芳烃添加官能化芳基镁卤化物（-20 摄氏度，2 小时），在还原处理后（FeCl(2)、NaBH(4))，各种多功能二芳基胺的产率为 63-86%。杂环芳基化胺可以通过这种一锅法制备。给出了该反应的机械原理。
• [EN] HISTONE DEMETHYLASE INHIBITORS<br/>[FR] INHIBITEURS DE L'HISTONE DÉMÉTHYLASE
  申请人：QUANTICEL PHARMACEUTICALS INC

  公开号：WO2016044429A1

  公开（公告）日：2016-03-24

  The present invention relates generally to compositions and methods for treating cancer and neoplastic disease. Provided herein are substituted pyrido[3,4-d]pyrimidin-4-one derivative compounds and pharmaceutical compositions comprising said compounds. The subject compounds and compositions are useful for inhibition of histone demethylase. Furthermore, the subject compounds and compositions are useful for the treatment of cancer, such as prostate cancer, breast cancer, bladder cancer, lung cancer and/or melanoma and the like.

  本发明通常涉及治疗癌症和肿瘤性疾病的组合物和方法。本文提供了替代的吡啶并[3,4-d]嘧啶-4-酮衍生物化合物和包含该化合物的药物组合物。所述化合物和组合物对组蛋白去甲基化酶的抑制有用。此外，所述化合物和组合物对于治疗癌症，如前列腺癌、乳腺癌、膀胱癌、肺癌和/或黑色素瘤等方面是有用的。
• HISTONE DEMETHYLASE INHIBITORS
  申请人：Celgene Quanticel Research, Inc.

  公开号：US20160194323A1

  公开（公告）日：2016-07-07

  The present invention relates generally to compositions and methods for treating cancer and neoplastic disease. Provided herein are substituted pyrido[3,4-d]pyrimidin-4-one derivative compounds and pharmaceutical compositions comprising said compounds. The subject compounds and compositions are useful for inhibition of histone demethylase. Furthermore, the subject compounds and compositions are useful for the treatment of cancer, such as prostate cancer, breast cancer, bladder cancer, lung cancer, melanoma, and the like.

  本发明涉及治疗癌症和肿瘤疾病的组合物和方法。本文提供了取代的吡啶并[3,4-d]嘧啶-4-酮衍生物化合物及包含该化合物的制药组合物。所述化合物和组合物对组蛋白去甲基化酶的抑制具有用途。此外，所述化合物和组合物对治疗癌症，如前列腺癌，乳腺癌，膀胱癌，肺癌，黑色素瘤等具有用途。
• Photoinduced Reduction of Nitroarenes and Tandem C–N Cross-Coupling with Haloarenes
  作者：Haoshi Bao、Leifeng Wang

  DOI：10.1021/acs.orglett.3c03656

  日期：2023.12.15

  photocatalytic C–N cross-coupling of nitroarenes with haloarenes has been developed using simple and cheap Ni(acac)2 as a cocatalyst. The reaction is confirmed as a stepwise process: (1) metal free photoinduced reduction of nitroarenes into aniline derivatives and (2) photo- and Ni-catalyzed C–N cross-coupling of anilines with haloarenes. The reaction conditions are simple and mild, giving high-value diarylamines

  使用简单且廉价的 Ni(acac) 2作为助催化剂，开发了硝基芳烃与卤代芳烃的高效光催化 C-N 交叉偶联。该反应被证实是一个逐步过程：（1）无金属光诱导硝基芳烃还原成苯胺衍生物，（2）苯胺与卤代芳烃的光催化和镍催化C-N交叉偶联。反应条件简单温和，可得到高价值的二芳基胺，具有良好的收率和良好的官能团耐受性。
• Histone demethylase inhibitors
  申请人：Celgene Quanticel Research, Inc.

  公开号：US10030017B2

  公开（公告）日：2018-07-24

  The present invention relates generally to compositions and methods for treating cancer and neoplastic disease. Provided herein are substituted pyrido[3,4-d]pyrimidin-4-one derivative compounds and pharmaceutical compositions comprising said compounds. The subject compounds and compositions are useful for inhibition of histone demethylase. Furthermore, the subject compounds and compositions are useful for the treatment of cancer, such as prostate cancer, breast cancer, bladder cancer, lung cancer, melanoma, and the like.

  本发明一般涉及治疗癌症和肿瘤性疾病的组合物和方法。本发明提供了取代的吡啶并[3,4-d]嘧啶-4-酮衍生物化合物和包含所述化合物的药物组合物。所述化合物和组合物可用于抑制组蛋白去甲基化酶。此外，所述化合物和组合物还可用于治疗癌症，如前列腺癌、乳腺癌、膀胱癌、肺癌、黑色素瘤等。