4-三氟甲氧基苯胺盐酸盐 | 42823-24-5

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 中文名称: 4-三氟甲氧基苯胺盐酸盐
• 中文别名: 4-(三氟甲氧基)苯胺盐酸盐
• 英文名称: 4-(trifluoromethoxy)aniline hydrochloride
• 英文别名: 4-trifluoromethoxyaniline hydrochloride；4-(trifluoromethoxy)aniline;hydrochloride
• CAS: 42823-24-5
• 化学式: C₇H₇F₃NO*Cl
• 分子量: 213.587
• InChiKey: JKQIMISQMPPBGR-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.59
• 重原子数：
  13
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.14
• 拓扑面积：
  35.2
• 氢给体数：
  2
• 氢受体数：
  5

安全信息

• 海关编码：
  2922299090
• 危险性防范说明：
  P261,P264,P270,P271,P280,P301+P312,P302+P352,P304+P340,P305+P351+P338,P330,P332+P313,P337+P313,P362,P403+P233,P405,P501
• 危险性描述：
  H302,H315,H319,H335

反应信息

• 作为反应物：
  描述：

  4-三氟甲氧基苯胺盐酸盐 在 sodium hydroxide 、 乙醇 、 1-羟基苯并三唑 、 N,N-二异丙基乙胺 作用下， 以 N,N-二甲基甲酰胺 、 甲苯 、 乙腈 为溶剂， 反应 35.0h， 生成 trans-3-{4-[1-(4-tert-butylcyclohexyl)-3-(4-trifluoromethoxyphenyl)ureidomethyl]benzoylamino}propionic acid ethyl ester
  参考文献：
  名称：

  New β-Alanine Derivatives Are Orally Available Glucagon Receptor Antagonists

  摘要：

  A weak human glucagon receptor antagonist with an IC50 of 7 mu M was initially found by screening of libraries originally targeted to mimic the binding of the glucagon-like peptide (GLP-1) hormone to its receptor. Optimization of this hit for binding affinity for the glucagon receptor led to ligands with affinity in the nanomolar range. In addition to receptor binding, optimization efforts were made to stabilize the molecules against fast metabolic turnover. A potent antagonist of the human human glucagon receptor was obtained that had 17% oral availability in rats with a plasma half-life of 90 min. The major metabolites of this lead were identified and used to further optimize this series with respect to pharmacokinetic properties. This final optimization led to a potent glucagon antagonist that was orally available in rats and dogs and was efficacious in lowering blood glucose levels in a diabetic animal model.

  DOI：

  10.1021/jm058026u
• 作为产物：
  描述：

  对三氟甲氧基苯胺 在 盐酸 作用下， 以 甲醇 为溶剂， 生成 4-三氟甲氧基苯胺盐酸盐
  参考文献：
  名称：

  发现Ascminib（ABL001），BCR-ABL1酪氨酸激酶活性的变构抑制剂

  摘要：

  慢性粒细胞性白血病（CML）源自BCR-ABL1癌蛋白的组成型活性。靶向ATP结合位点的酪氨酸激酶抑制剂（TKIs）已将CML转化为慢性可控制的疾病。但是，由于ATP位点突变阻碍了药物结合，一些患者出现了耐药性。我们描述了asciminib（ABL001）的发现，这是第一种到达临床的变构BCR-ABL1抑制剂。Asciminib结合BCR-ABL1的肉豆蔻口袋，并保持抗TKI耐药性ATP站点突变的活性。尽管由于肉豆蔻酸位点突变会产生抗药性，但这些突变对ATP竞争性抑制剂敏感，因此，asciminib与ATP竞争性TKI的组合可抑制抗药性的出现。使用NMR和X射线的基于片段的筛选产生了肉豆蔻口袋的配体。基于NMR的构象分析指导了这些非活性配体向ABL1抑制剂的转化。对效力，理化，药代动力学和类药物特性进行进一步的基于结构的优化，最终达到了asciminib的要求，目前正在对CML患者进行临床研究。

  DOI：

  10.1021/acs.jmedchem.8b01040

文献信息

• Haloalkoxy anilide derivatives of 2-4(-heterocyclic oxyphenoxy)alkanoic
  申请人：DowElanco

  公开号：US05250690A1

  公开（公告）日：1993-10-05

  The present invention is directed to novel substituted aniline compounds, the optically active isomers of said compounds, compositions containing said compounds, and the use of these compounds in the selective kill and control of grassy weeds in the presence of valuable crop plants, especially corn plants.

  本发明涉及新型的取代苯胺化合物、所述化合物的光学活性对映异构体、含有所述化合物的组合物，以及这些化合物在选择性杀除和控制禾本科杂草特别是在玉米植物中的有价值作物植物的应用。
• An Environmentally Benign, Catalyst‐Free N−C Bond Cleavage/Formation of Primary, Secondary, and Tertiary Unactivated Amides
  作者：Vishal Kumar、Sanjeev Dhawan、Pankaj Sanjay Girase、Parvesh Singh、Rajshekhar Karpoormath

  DOI：10.1002/ejoc.202101114

  日期：2021.11.8

  An unprecedented methodology for the synthesis of a variety of organic amides through the coupling of wide range of unactivated primary, secondary, and tertiary diversified amides, with different amines is reported. The acid-promoted reaction is proposed to proceed through carbonyl activation and is accompanied by broad substrate scope with high tolerance for functional groups.

  报道了一种通过将各种未活化的伯、仲和叔多样化酰胺与不同胺偶联来合成各种有机酰胺的前所未有的方法。酸促进反应被提议通过羰基活化进行，并且伴随着广泛的底物范围和对官能团的高耐受性。
• Structure-aided optimization of 3-O-β-chacotriosyl ursolic acid as novel H5N1 entry inhibitors with high selective index
  作者：Yixian Liao、Lizhu Chen、Sumei Li、Zi-ning Cui、Zhiwei Lei、Hui Li、Shuwen Liu、Gaopeng Song

  DOI：10.1016/j.bmc.2019.07.028

  日期：2019.9

  generation of anti-influenza virus drugs. Our earlier studies have identified that 3-O-β-chacotriosyl ursolic acid (1) could inhibit H5N1 pseudovirus by targeting hemagglutinin (HA). In the present study, a series of C-28 modified pentacyclic triterpene saponins via conjugation with a series of amide derivatives were synthesized and their antiviral activities against influenza A/Duck/Guangdong/99 virus

  目前，进入抑制剂在开发新一代抗流感病毒药物方面做出了巨大贡献。我们较早的研究已经确定，3- O -β-木碳糖基熊果酸（1）可以通过靶向血凝素（HA）抑制H5N1假病毒。在本研究中，通过与一系列酰胺衍生物缀合，合成了一系列C-28修饰的五环三萜皂苷，并评估了它们在MDCK细胞中对A /鸭/广东/ 99流感病毒（H5N1）的抗病毒活性。这些化合物的SARs分析表明，在熊果酸的17-COOH处引入某些酰胺结构可以显着增强其抗病毒活性和选择性指数。这项研究表明甲氧基或Cl原子在邻位或对位的苯环上的连接位置对提高抑制活性至关重要。机制研究表明，这些标题三萜类化合物可以与病毒包膜HA紧密结合，从而阻止病毒与宿主细胞的附着，这与对接研究一致。
• Two novel mono-organoimido functionalized polyoxometalate clusters: Convenient synthesis, crystal structure and bioactivity of [(n-C4H9)4N]2[Mo6O18(NAr)] (Ar=o-CF3C6H4, p-OCF3C6H4)
  作者：Sijia Xue、An Chai、Yongge Wei、Changsheng Xiang、Wangdong Bian、Jian Shen

  DOI：10.1016/j.molstruc.2007.12.035

  日期：2008.10

  imide) dehydrating protocol and two novel mono-functionalized arylimido derivatives of hexamolybdates bearing the electron-withdrawing trifluoromethyl group and trifluoromethoxy group, (Bu 4 N) 2 [Mo 6 O 18 (≡NAr)] (Ar = o -CF 3 C 6 H 4 ) 1 and (Bu 4 N) 2 [Mo 6 O 18 (≡NAr)] (Ar = p -OCF 3 C 6 H 4 ) 2 have been synthesized by improved method. Complete assignments were achieved for the title compounds

  摘要 六钼酸盐簇已通过 DCC（N , N '-二环己基碳二亚胺）脱水方案和两种带有吸电子三氟甲基和三氟甲氧基的六钼酸盐单官能化芳基亚胺衍生物用含氟芳香胺官能化，(Bu 4 N) 2 [Mo 6 O 18 (≡NAr)] (Ar = o -CF 3 C 6 H 4 ) 1 和 (Bu 4 N) 2 [Mo 6 O 18 (≡NAr)] (Ar = p -OCF 3 C 6 H 4 ) 2 已通过改进的方法合成。通过元素分析、IR、1 H NMR、UV/可见光和单晶 X 射线衍射分析，对标题化合物进行了完整的分配。初步除草活性试验表明它们具有一定的除草活性。
• Haloalkoxy anilide derivatives of 2-(4-heterocyclic oxyphenoxy)-alkanoic acids and their use as herbicides
  申请人：THE DOW CHEMICAL COMPANY

  公开号：EP0205821A1

  公开（公告）日：1986-12-30

  The present invention is directed to novel substituted aniline compounds, the optically active isomers of said compounds, compositions .containing said compounds, and the use of these compounds in the selective kill and control of grassy weeds in the presence of valuable crop plants especially corn plants.

  本发明涉及新型取代苯胺化合物、所述化合物的光学活性异构体、含有所述化合物的组合物，以及这些化合物在选择性杀灭和控制有价值作物（尤其是玉米植株）中的禾本科杂草方面的用途。