3-甲砜基苯胺 | 35216-39-8

• 物质功能分类: 化学试剂 - 有机试剂 - 磺酸盐/亚磺酸盐
• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 3-甲砜基苯胺
• 中文别名: 3-(甲基磺酰基)苯胺
• 英文名称: 3-(methylsulfonyl)aniline
• 英文别名: 3-methanesulfonylaniline；3-(methylsulfonyl)benzenamine；3-Aminophenyl-methylsulfon；3-methanesulfonyl-phenylamine；3-methanesulphonyl-phenylamine；3-methylsulfonylaniline
• CAS: 35216-39-8
• 化学式: C₇H₉NO₂S
• mdl: MFCD03764428
• 分子量: 171.22
• InChiKey: MBNPJRQKQLLRIS-UHFFFAOYSA-N

物化性质

• 熔点：
  72 °C
• 沸点：
  165-170 °C(Press: 0.3 Torr)
• 密度：
  1.282±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.3
• 重原子数：
  11
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.142
• 拓扑面积：
  68.5
• 氢给体数：
  1
• 氢受体数：
  3

安全信息

• 海关编码：
  2921420090
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H315,H319,H335
• 储存条件：
  | 室温 干燥 |

反应信息

• 作为反应物：
  描述：

  3-甲砜基苯胺 在 间氯过氧苯甲酸 作用下， 以 1,2-二氯乙烷 为溶剂， 反应 10.0h， 以87%的产率得到1-甲砜基-3-硝基苯
  参考文献：
  名称：

  Oxidation of aromatic amines into nitroarenes with m-CPBA

  摘要：

  A versatile and highly efficient approach for the synthesis of nitroarenes from aromatic amine using m-CPBA has been developed. This oxidation reaction was operationally straightforward and proceeded to afford products in good isolated yields. (c) 2014 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2014.01.073
• 作为产物：
  描述：

  苯甲砜 在 ferrous(II) sulfate heptahydrate 、 hydroxylamine triflate 作用下， 反应 2.0h， 以77%的产率得到3-甲砜基苯胺
  参考文献：
  名称：

  六氟异丙醇中的芳族CH–H胺化†

  摘要：

  我们报道了一种直接自由基芳族胺化反应，与现有技术相比，该反应提供了未保护的苯胺，并且底物范围得到了改善。溶剂六氟异丙醇与阳离子物种的阴离子之间的氢键可增加反应性，并可以合理地增加底物范围。我们的发现可能与一般直接C–H功能化的芳烃的自由基添加有关。

  DOI：

  10.1039/c8sc04966a

文献信息

• New thiadiazoles and their use as phosphodiesterase-7 inhibitors
  申请人：WARNER-LAMBERT COMPANY

  公开号：EP1193261A1

  公开（公告）日：2002-04-03

  The invention provides 1,3,4-thiadiazoles having the following formula (I): in which, R1 is alkyl, alkenyl, alkynyl, cycloalkyl, heterocycloalkyl, cycloalkenyl, aryl, heteroaryl or a polycyclic group, optionally substituted, R2 is alkyl, alkenyl, alkynyl, cycloalkyl, heterocycloalkyl, cycloalkenyl or aryl optionally substituted, R3 is X2-R'3, in which X2 is a binding group and R'3 is cycloalkyl, heterocycloalkyl, cycloalkenyl, aryl, heteroaryl, or a polycyclic group; optionally substituted, or their pharmaceutically acceptable derivatives, the process for their preparation and their use for the manufacture of a medicament for the treatment of disorders for which a treatment by a PDE7 inhibitor is relevant.

  该发明提供具有以下式（I）的1,3,4-噻二唑： 其中， R1是烷基，烯基，炔基，环烷基，杂环烷基，环烯基，芳基，杂芳基或多环基团，可选择性取代， R2是烷基，烯基，炔基，环烷基，杂环烷基，环烯基或芳基，可选择性取代， R3是X2-R'3，其中X2是一个结合基团，R'3是环烷基，杂环烷基，环烯基，芳基，杂芳基或多环基团；可选择性取代，或它们的药学上可接受的衍生物， 它们的制备方法及其用于制备治疗PDE7抑制剂相关疾病的药物的用途。
• [EN] 2,4,5-TRISUBSTITUTED 1,2,4-TRIAZOLONES USEFUL AS INHIBITORS OF DHODH<br/>[FR] 1,2,4-TRIAZOLONES TRISUBSTITUÉES EN POSITION 2, 4 ET 5, UTILES EN TANT QU'INHIBITEURS DE DHODH
  申请人：BAYER AG

  公开号：WO2018077923A1

  公开（公告）日：2018-05-03

  The present invention provides triazolone compounds compounds of general formula (I) : in which R1, R2, R3, R4 and R5 are as defined herein, methods of preparing said compounds, intermediate compounds useful for preparing said compounds, pharmaceutical compositions and combinations comprising said compounds and the use of said compounds for manufacturing pharmaceutical compositions for the treatment or prophylaxis of diseases, in particular of hyperproliferative disorders, as a sole agent or in combination with other active ingredients.

  本发明提供了一般式(I)的三唑酮化合物，其中R1、R2、R3、R4和R5如本文所定义，制备所述化合物的方法，用于制备所述化合物的有用中间体化合物，包括所述化合物的药物组合物和组合物，以及利用所述化合物制造用于治疗或预防疾病的药物组合物，特别是治疗过度增殖性疾病的药物组合物，作为唯一药剂或与其他活性成分结合使用。
• Synthesis and structure–activity relationships of pyrazine-2-carboxamide derivatives as novel echinoderm microtubule-associated protein-like 4 (EML4)–anaplastic lymphoma kinase (ALK) inhibitors
  作者：Kazuhiko Iikubo、Kazuo Kurosawa、Takahiro Matsuya、Yutaka Kondoh、Akio Kamikawa、Ayako Moritomo、Yoshinori Iwai、Hiroshi Tomiyama、Itsuro Shimada

  DOI：10.1016/j.bmc.2019.03.018

  日期：2019.4

  Echinoderm microtubule-associated protein-like 4 (EML4)-anaplastic lymphoma kinase (ALK) is a valid therapeutic target for the treatment of EML4-ALK-positive non-small cell lung cancer (NSCLC). We discovered 12c as a novel and potent EML4-ALK inhibitor through structural optimization of 5a. In mice xenografted with 3T3 cells expressing EML4-ALK, oral administration of 12c demonstrated potent antitumor

  棘皮动物微管相关蛋白样4（EML4）-间变性淋巴瘤激酶（ALK）是治疗EML4-ALK阳性非小细胞肺癌（NSCLC）的有效治疗靶标。通过5a的结构优化，我们发现12c是一种新型且有效的EML4-ALK抑制剂。在异种移植了表达EML4-ALK的3T3细胞的小鼠中，口服12c表现出有效的抗肿瘤活性。本文介绍了吡嗪-2-羧酰胺衍生物的合成和生物学评估，以及使用计算模型研究其结构-活性关系（SAR）。
• [EN] CHEMICAL COMPOUNDS<br/>[FR] COMPOSÉS CHIMIQUES
  申请人：GLAXOSMITHKLINE LLC

  公开号：WO2013096153A1

  公开（公告）日：2013-06-27

  The invention is directed to substituted quinoline derivatives. Specifically, the invention is directed to compounds according to Formula I: wherein R, R1, R2, R3 and R4 are defined herein. The compounds of the invention are inhibitors of lactate dehydrogenase A and can be useful in the treatment of cancer and diseases associated with tumor cell metabolism, such as cancer, and more specifically cancers of the breast, colon, prostate and lung. Accordingly, the invention is further directed to pharmaceutical compositions comprising a compound of the invention. The invention is still further directed to methods of inhibiting lactate dehydrogenase A activity and treatment of disorders associated therewith using a compound of the invention or a pharmaceutical composition comprising a compound of the invention.

  本发明涉及取代喹啉衍生物。具体而言，本发明涉及根据公式I的化合物：其中R，R1，R2，R3和R4按如下定义。本发明的化合物是乳酸脱氢酶A的抑制剂，可用于治疗癌症和与肿瘤细胞代谢有关的疾病，例如癌症，更具体地说是乳腺癌、结肠癌、前列腺癌和肺癌。因此，本发明进一步涉及包含本发明化合物的药物组合物。本发明还进一步涉及使用本发明的化合物或包含本发明化合物的药物组合物来抑制乳酸脱氢酶A活性和治疗与之相关的疾病的方法。
• Pyrazole compounds
  申请人：——

  公开号：US20030060453A1

  公开（公告）日：2003-03-27

  Pharmaceutical compositions and compounds are provided. The compounds of the invention demonstrate anti-proliferative activity, and may promote apoptosis in cells lacking normal regulation of cell cycle and death. In one embodiment of the invention, pharmaceutical compositions of the compounds in combination with a physiologically acceptable carrier are provided. The pharmaceutical compositions are useful in the treatment of hyperproliferative disorders, which disorders include tumor growth, lymphoproliferative diseases, angiogenesis. The compounds of the invention are substituted pyrazoles and pyrazolines.

  提供药物组合物和化合物。发明的化合物显示出抗增殖活性，并且可能促进缺乏正常细胞周期和死亡调控的细胞的凋亡。发明的一个实施例提供了化合物与生理可接受载体组合的药物组合物。该药物组合物可用于治疗过度增殖障碍，包括肿瘤生长、淋巴增殖性疾病、血管生成。发明的化合物是取代吡唑和吡唑啉。