2'-methylsulfanyl-biphenyl-4-ylamine | 209731-61-3

• 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'-methylsulfanyl-biphenyl-4-ylamine
• 英文别名: 2'-Methylmercapto-biphenyl-4-ylamin；4-amino-2'-methylthiobiphenyl；2'-(Methylthio)-[1,1'-biphenyl]-4-amine；4-(2-methylsulfanylphenyl)aniline
• CAS: 209731-61-3
• 化学式: C₁₃H₁₃NS
• 分子量: 215.319
• InChiKey: ORLHVUBLPZUJIS-UHFFFAOYSA-N

物化性质

• 沸点：
  225-230 °C(Press: 10 Torr)
• 密度：
  1.17±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.7
• 重原子数：
  15
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.08
• 拓扑面积：
  51.3
• 氢给体数：
  1
• 氢受体数：
  2

安全信息

• 海关编码：
  2930909090

反应信息

• 作为反应物：
  描述：

  2'-methylsulfanyl-biphenyl-4-ylamine 在 盐酸 、 ammonium acetate 、 三乙胺 作用下， 以 四氢呋喃 、 甲醇 、 氯仿 为溶剂， 反应 24.0h， 生成 5-isoxazoleacetic acid, 3-<3-(aminoiminomethyl)phenyl>-5-<<<2'-(thiomethyl)<1,1'-biphenyl>-4-yl>amino>carbonyl>-4,5-dihydro-, methyl ester
  参考文献：
  名称：

  Design and Synthesis of Isoxazoline Derivatives as Factor Xa Inhibitors. 1

  摘要：

  Thrombosis is a major cause of mortality in the industrialized world. Therefore, the prevention of blood coagulation has become a major target for new therapeutic agents. One attractive approach is the inhibition of factor Xa (FXa), the enzyme directly responsible for protbrombin activation. We report a series of novel biaryl-substituted isoxazoline derivatives in which the biaryl moiety was designed to interact with the S-4 aryl-binding domain of the FXa active site. Several of the compounds herein have low nanomolar affinity for FXa, have good in vitro selectivity for FXa, and show potent antithrombotic efficacy in vivo, The three most potent compounds (33, 35, and 37) have inhibition constants for human FXa of 3.9, 2.3, and 0.83 nM, respectively, and ID50's ranging from 0.15 to 0.26 mu mol/kg/h in the rabbit arterio-venous thrombosis model.

  DOI：

  10.1021/jm980405i
• 作为产物：
  描述：

  methyl (4'-nitro-[1,1'-biphenyl]-2-yl)sulfane 在 盐酸 、 tin(ll) chloride 作用下， 生成 2'-methylsulfanyl-biphenyl-4-ylamine
  参考文献：
  名称：

  Niwa, Tohoku Yakka Daigaku Kiyo, 1957, # 4, p. 31,44

  摘要：

  DOI：

文献信息

• Compounds for inflammation and immune-related uses
  申请人：Xie Yu

  公开号：US20050107436A1

  公开（公告）日：2005-05-19

  The invention relates to compounds of formula (I): or a pharmaceutically acceptable salt, solvate, clathrate, or prodrug thereof wherein X, Y, A, Z, L and n are defined herein. These compounds are useful as immunosuppressive agents and for treating and preventing inflammatory conditions and immune disorders.

  该发明涉及式（I）的化合物： 或其药学上可接受的盐、溶剂化合物、包合物或前药，其中X、Y、A、Z、L和n在此定义。这些化合物可用作免疫抑制剂，并用于治疗和预防炎症疾病和免疫障碍。
• Method for modulating calcium ion-release-activated calcium ion channels
  申请人：Xie Yu

  公开号：US20050148633A1

  公开（公告）日：2005-07-07

  The invention relates to a method for modulating Ca 2+ -release-activated Ca 2+ channels (CRAC) in a cell by administering to the cell a compound of formula (I): or a pharmaceutically acceptable salt, solvate, clathrate, or prodrug thereof wherein X, Y, A, Z, L and n are defined herein.

  本发明涉及一种通过向细胞中给予以下公式(I)的化合物或其药学可接受的盐、溶剂合物、包合物或前药来调节细胞中的Ca2+释放激活的Ca2+通道(CRAC)的方法，其中X、Y、A、Z、L和n在此定义。
• METHOD FOR PRODUCING BIARYL COMPOUND
  申请人：Sato Koichi

  公开号：US20100087680A1

  公开（公告）日：2010-04-08

  A method for producing a biaryl compound, comprising reacting an aromatic organic compound with at least one compound selected from the group consisting of aromatic organoboron compounds and boroxine compounds, in the presence of a zero-valent nickel catalyst, phosphine ligand and base.

  一种制备双芳基化合物的方法，包括在零价镍催化剂、膦配体和碱的存在下，将芳香有机化合物与选自芳香基有机硼化合物和硼氧化物化合物组的至少一种化合物反应。
• COMPOUNDS FOR INFLAMMATION AND IMMUNE-RELATED USES
  申请人：Synta Pharmaceuticals Corp.

  公开号：US20150005320A9

  公开（公告）日：2015-01-01

  The invention relates to compounds of formula (I): or a pharmaceutically acceptable salt, solvate, clathrate, or prodrug thereof wherein X, Y, A, Z, L and n are defined herein. These compounds are useful as immunosuppressive agents and for treating and preventing inflammatory conditions and immune disorders.

  本发明涉及式(I)的化合物：或其药学上可接受的盐、溶剂合物、包合物或前药，其中X、Y、A、Z、L和n在此定义。这些化合物可用作免疫抑制剂，用于治疗和预防炎症疾病和免疫紊乱。
• PROCESS FOR PRODUCING BIARYL COMPOUND
  申请人：Sumitomo Chemical Company, Limited

  公开号：EP1914221A1

  公开（公告）日：2008-04-23

  A method for producing a biaryl compound, comprising reacting an aromatic organic compound with at least one compound selected from the group consisting of aromatic organoboron compounds and boroxine compounds, in the presence of a zero-valent nickel catalyst, phosphine ligand and base.

  一种生产双芳基化合物的方法，包括在零价镍催化剂、膦配体和碱存在下，使芳香族有机化合物与至少一种选自由芳香族有机硼化合物和硼氧化合物组成的组中的化合物反应。