2',6-dimethyl-[1,1'-biphenyl]-3-amine | 107622-08-2

• 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',6-dimethyl-[1,1'-biphenyl]-3-amine
• 英文别名: 5-Amino-2,2'-bitolyl；4-methyl-3-(2-methylphenyl)aniline
• CAS: 107622-08-2
• 化学式: C₁₄H₁₅N
• 分子量: 197.28
• InChiKey: ZRMJQLDEVUBFHG-UHFFFAOYSA-N

物化性质

• 熔点：
  48.0 °C
• 沸点：
  327.5±21.0 °C(Predicted)
• 密度：
  1.040±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.6
• 重原子数：
  15
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.14
• 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',6-dimethyl-[1,1'-biphenyl]-3-amine 在 4-二甲氨基吡啶 作用下， 以 二氯甲烷 为溶剂， 反应 39.0h， 生成 ethyl 2-(2-{[(tert-butoxy)carbonyl]({2',6-dimethyl-[1,1'-biphenyl]-3-yl})amino}-1,3-thiazol-4-yl)acetate
  参考文献：
  名称：

  Exploitation of a Novel Binding Pocket in Human Lipoprotein-Associated Phospholipase A2 (Lp-PLA₂) Discovered through X-ray Fragment Screening

  摘要：

  Elevated levels of human lipoprotein-associated phospholipase A2 (Lp-PLA(2)) are associated with cardiovascular disease and dementia. A fragment screen was conducted against Lp-PLA(2) in order to identify novel inhibitors. Multiple fragment hits were observed in different regions of the active site, including some hits that bound in a pocket created by movement of a protein side chain (approximately 13 A from the catalytic residue Ser273). Using structure guided design, we optimized a fragment that bound in this pocket to generate a novel low nanomolar chemotype, which did not interact with the catalytic residues.

  DOI：

  10.1021/acs.jmedchem.6b00212
• 作为产物：
  描述：

  5-Nitro-2,2'-ditolyl 在 platinum(IV) oxide 氢气 作用下， 生成 2',6-dimethyl-[1,1'-biphenyl]-3-amine
  参考文献：
  名称：

  887.二苯[联苯]系列中的取向作用。第十五部分。2,2'-二甲苯基和2,4,2'，4'-四甲基联苯的衍生物

  摘要：

  DOI：

  10.1039/jr9600004587

文献信息

• Potassium Channel Inhibitors
  申请人：Trotter B. Wesley

  公开号：US20090233897A1

  公开（公告）日：2009-09-17

  The present invention relates to compounds having the structure useful as potassium channel inhibitors to treat cardiac arrhythmias, and the like.

  本发明涉及具有结构的化合物，可用作钾通道抑制剂以治疗心律失常等。
• 2-Amino-6-biphenylacetic acids
  申请人：A.H. ROBINS COMPANY, INCORPORATED

  公开号：EP0089426A1

  公开（公告）日：1983-09-28

  Novel 2-amino-6-biphenylacetic acids, esters, and metal salts are provided of the formula wherein R represents a hydrogen atom or a lower alkyl group or sodium or potassium atom, R1 represents a fluorine, chlorine or bromine atom or a lower-alkyl or amino group; R2 represents a lower-alkyl, lower alkoxy, amino or trifluoromethyl group or a fluorine, chlorine or bromine atom; n is 0-3 and m is 0-2, or the pharmaceutically acceptable salts thereof or hydrates thereof. The compounds exhibit muscle relaxant activity, and are also useful as anti-inflammatory agents.

  提供了新颖的 2-氨基-6-联苯乙酸、酯和金属盐，其式如下 其中 R 代表氢原子或低级烷基或钠或钾原子；R1 代表氟、氯或溴原子或低级烷基或氨基；R2 代表低级烷基、低级烷氧基、氨基或三氟甲基或氟、氯或溴原子；n 为 0-3，m 为 0-2，或其药学上可接受的盐或其水合物。这些化合物具有肌肉松弛活性，也可用作抗炎剂。
• US4333951A
  申请人：——

  公开号：US4333951A

  公开（公告）日：1982-06-08
• US8148535B2
  申请人：——

  公开号：US8148535B2

  公开（公告）日：2012-04-03
• Exploitation of a Novel Binding Pocket in Human Lipoprotein-Associated Phospholipase A2 (Lp-PLA₂) Discovered through X-ray Fragment Screening
  作者：Alison J.-A. Woolford、Joseph E. Pero、Sridhar Aravapalli、Valerio Berdini、Joseph E. Coyle、Philip J. Day、Andrew M. Dodson、Pascal Grondin、Finn P. Holding、Lydia Y. W. Lee、Peng Li、Eric S. Manas、Joseph Marino、Agnes C. L. Martin、Brent W. McCleland、Rachel L. McMenamin、Christopher W. Murray、Christopher E. Neipp、Lee W. Page、Vipulkumar K. Patel、Florent Potvain、Sharna Rich、Ralph A. Rivero、Kirsten Smith、Donald O. Somers、Lionel Trottet、Ranganadh Velagaleti、Glyn Williams、Ren Xie

  DOI：10.1021/acs.jmedchem.6b00212

  日期：2016.6.9

  Elevated levels of human lipoprotein-associated phospholipase A2 (Lp-PLA(2)) are associated with cardiovascular disease and dementia. A fragment screen was conducted against Lp-PLA(2) in order to identify novel inhibitors. Multiple fragment hits were observed in different regions of the active site, including some hits that bound in a pocket created by movement of a protein side chain (approximately 13 A from the catalytic residue Ser273). Using structure guided design, we optimized a fragment that bound in this pocket to generate a novel low nanomolar chemotype, which did not interact with the catalytic residues.