2-甲氧基-3-(三氟甲基)苯胺 | 634187-08-9

• 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: 2-甲氧基-3-(三氟甲基)苯胺
• 英文名称: 2-methoxy-3-(trifluoromethyl)aniline
• CAS: 634187-08-9
• 化学式: C₈H₈F₃NO
• mdl: MFCD08532489
• 分子量: 191.153
• InChiKey: QOMZMKOUJOLVKC-UHFFFAOYSA-N

物化性质

• 沸点：
  236.6±40.0 °C(Predicted)
• 密度：
  1.280±0.06 g/cm3(Predicted)
• 溶解度：
  不可混溶或难以混合。

计算性质

• 辛醇/水分配系数(LogP)：
  2.1
• 重原子数：
  13
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  35.2
• 氢给体数：
  1
• 氢受体数：
  5

安全信息

• 危险等级：
  6.1
• 包装等级：
  III
• 危险类别：
  6.1
• 危险性防范说明：
  P280,P301+P310,P305+P351+P338
• 危险品运输编号：
  2810
• 危险性描述：
  H302+H332,H311,H315,H319,H335,H373

反应信息

• 作为反应物：
  描述：

  2-甲氧基-3-(三氟甲基)苯胺 在 sodium hydroxide 、 溴 、 溶剂黄146 作用下， 生成 N-[4-bromo-2-methoxy-3-(trifluoromethyl)phenyl]acetamide
  参考文献：
  名称：

  Tandem optimization of target activity and elimination of mutagenic potential in a potent series of N-aryl bicyclic hydantoin-based selective androgen receptor modulators

  摘要：

  Pharmacokinctic studies in cynomolgus monkeys with a novel prototype selective androgen receptor modulator revealed trace amounts of an aniline fragment released through hydrolytic metabolism. This aniline fragment was determined to be mutagenic in an Ames assay. subsequent concurrent optimization for target activity and avoidance of mutagenicity led to the identification of a pharmacologically superior clinical candidate without mutagenic potential. (c) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2007.01.076
• 作为产物：
  描述：

  2-Nitro-6-(trifluoromethyl)anisole 、 4-Amino-2-methylbenzoxazole-7-carbonitrile 生成 2-甲氧基-3-(三氟甲基)苯胺
  参考文献：
  名称：

  BICYCLIC MODULATORS OF ANDROGEN RECEPTOR FUNCTION

  摘要：

  提供了按公式I描述的化合物，其中取代基如此描述。还提供了使用这种化合物治疗核激素受体相关疾病的方法，例如与年龄相关的疾病，例如肌肉萎缩症。还提供了含有这种化合物的药物组合物和制备本发明部分化合物的方法。还揭示了其他实施例。

  公开号：

  US20080108649A1

文献信息

• [EN] NAPHTHYRIDINONE COMPOUNDS AS JAK2 V617F INHIBITORS<br/>[FR] COMPOSÉS NAPHTYRIDINONE EN TANT QU'INHIBITEURS DE JAK2 V617F
  申请人：INCYTE CORP

  公开号：WO2021257857A1

  公开（公告）日：2021-12-23

  The present application provides naphthyridinone compounds that modulate the activity of the V617F variant of JAK2, which are useful in the treatment of various diseases, including cancer.

  本申请提供了一种能调节JAK2的V617F变体活性的萘啶酮化合物，可用于治疗包括癌症在内的各种疾病。
• [EN] PYRROLOTRIAZINE COMPOUNDS AS JAK2 V617F INHIBITORS<br/>[FR] COMPOSÉS DE PYRROLOTRIAZINE UTILISÉS EN TANT QU'INHIBITEURS DE V617F DE JAK2
  申请人：INCYTE CORP

  公开号：WO2021257863A1

  公开（公告）日：2021-12-23

  The present application provides pyrrolotriazine compounds that modulate the activity of the V617F variant of JAK2, which are useful in the treatment of various diseases, including cancer.

  本申请提供了能够调节JAK2的V617F变异体活性的吡咯并三嗪化合物，这些化合物在治疗包括癌症在内的各种疾病中非常有用。
• BICYCLIC MODULATORS OF ANDROGEN RECEPTOR FUNCTION
  申请人：Sun Chong-Qing

  公开号：US20080108649A1

  公开（公告）日：2008-05-08

  There are provided compounds according to formula I wherein the substitutents are as described herein. Further provided are methods of using such compounds for the treatment of nuclear hormone receptor-associated conditions, such as age related diseases, for example sarcopenia. Also provided are pharmaceutical compositions containing such compounds and processes for preparing some of the compounds of the invention. Other embodiments are also disclosed.

  提供了按公式I描述的化合物，其中取代基如此描述。还提供了使用这种化合物治疗核激素受体相关疾病的方法，例如与年龄相关的疾病，例如肌肉萎缩症。还提供了含有这种化合物的药物组合物和制备本发明部分化合物的方法。还揭示了其他实施例。
• Photoinduced Site-Selective Aryl C-H Borylation with Electron-Donor-Acceptor Complex Derived from B2Pin2 and Isoquinoline
  作者：Manhong Li、Yi-Hui Deng、Qianqian Chang、Jinyuan Li、Chao Wang、Leifeng Wang、Tian-Yu Sun

  DOI：10.3390/molecules29081783

  日期：——

  Due to boron’s metalloid properties, aromatic boron reagents are prevalent synthetic intermediates. The direct borylation of aryl C-H bonds for producing aromatic boron compounds offers an appealing, one-step solution. Despite significant advances in this field, achieving regioselective aryl C-H bond borylation using simple and readily available starting materials still remains a challenge. In this

  由于硼的类金属特性，芳香硼试剂是常用的合成中间体。用于生产芳香硼化合物的芳基CH键的直接硼基化提供了一种有吸引力的一步解决方案。尽管该领域取得了重大进展，但使用简单易得的起始材料实现区域选择性芳基CH键硼化仍然是一个挑战。在这项工作中，我们试图通过选择不同的碱基来代替我们之前研究中使用的有机碱（NEt3）来增强电子供体受体（EDA）复合物的反应活性。令我们高兴的是，当使用 NH4HCO3 作为碱时，我们实现了温和的可见光介导的芳香族 CH 键硼化反应，具有出色的区域选择性（rr > 40:1 对单一异构体）。与我们之前的硼化方法相比，该方案通过使用 N-溴代琥珀酰亚胺为芳基 CH 键硼化提供了更有效和更广泛的范围。该方案具有良好的官能团耐受性和出色的区域选择性，能够实现多种生物学相关化合物的功能化和新颖的级联转化。本研究进行的机理实验和理论计算表明，对于某些芳烃，芳基CH键硼基化可能通过一
• <i>N</i>′-3-(Trifluoromethyl)phenyl Derivatives of <i>N</i>-Aryl-<i>N</i>′-methylguanidines as Prospective PET Radioligands for the Open Channel of the <i>N</i>-Methyl-<scp>d</scp>-aspartate (NMDA) Receptor: Synthesis and Structure–Affinity Relationships
  作者：Gregory R. Naumiec、Kimberley J. Jenko、Sami S. Zoghbi、Robert B. Innis、Lisheng Cai、Victor W. Pike

  DOI：10.1021/acs.jmedchem.5b01510

  日期：2015.12.24

  N-Methyl-D-aspartate (NMDA) receptor dysfunction has been linked to several neuropsychiatric disorders, including Alzheimer's disease, epilepsy, drug addiction, and schizophrenia. A radioligand that could be used with PET to image and quantify human brain. NMDA receptors in the activated "open channel" state would be useful for research on such disorders and for the development of novel therapies,: To date, no radioligands have Shown well-validated efficacy for imaging NMDA receptors in human subjects. In order to discover improved radioligands for PET imaging, we explored structure affinity relationships in N'-3-(trifluoromethyl)phenyl derivatives of N-aryl-N'-methylguanidines, seeking high affinity and moderate lipophilicity, plus necessary amenability for labeling with a positron-emitter, either carbon-11 or fluorine-18. Among a diverse set of 80 prepared N'-3-(trifluoromethyl)phenyl derivatives, four of these compounds (13, 19, 20, and 36) displayed desirable low nanomolar affinity for inhibition of [H-3](+)-MK801 at the PCP binding site and are of interest for candidate PET radioligand development.