3-methyl-4-acetylphenyl triflate | 252561-46-9

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 3-methyl-4-acetylphenyl triflate
• 英文别名: 4-acetyl-3-methylphenyl trifluoromethanesulfonate；trifluoro-methanesulfonic acid 4-acetyl-3-methyl-phenyl ester；(4-acetyl-3-methylphenyl) trifluoromethanesulfonate
• CAS: 252561-46-9
• 化学式: C₁₀H₉F₃O₄S
• 分子量: 282.24
• InChiKey: MUWRTYJKLDGPJT-UHFFFAOYSA-N

物化性质

• 沸点：
  343.7±42.0 °C(Predicted)
• 密度：
  1.420±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.7
• 重原子数：
  18
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.3
• 拓扑面积：
  68.8
• 氢给体数：
  0
• 氢受体数：
  7

反应信息

• 作为反应物：
  描述：

  3-methyl-4-acetylphenyl triflate 在 四(三苯基膦)钯 、 三乙胺 作用下， 以 乙醇 、 水 为溶剂， 生成 [3-Methyl-4-(4-methyl-2,5-dioxo-imidazolidin-4-yl)-phenyl]-phosphonic acid diethyl ester
  参考文献：
  名称：

  Synthesis of phenylglycine derivatives as potent and selective antagonists of group III metabotropic glutamate receptors

  摘要：

  The syntheses of a range of ring and alpha -substituted 4-phosphonophenylglycines are described. A brief discussion of the antagonist activities of compounds 4-10 on group I, II and III metabotropic glutamate (mGlu) receptors expressed in the neonatal rat spinal cord is included. (C) 2001 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(01)00052-x
• 作为产物：
  描述：

  三氟甲磺酸酐 、 4'-羟基-2'-甲基苯乙酮 在 吡啶 作用下， 以 水 为溶剂， 以87%的产率得到3-methyl-4-acetylphenyl triflate
  参考文献：
  名称：

  综合的化学生物学方法揭示了HIV复制抑制剂的作用机理。

  摘要：

  采用连续流动（微流体）化学方法制备了小型的二氢嘧啶酮（DHPM）衍生物聚焦库。据报道，这类化合物对人免疫缺陷病毒（HIV）表现出活性，但尚未确定其分子靶标。我们在表型分析中测试了DHPM的初始集合，提供了可抑制人类免疫缺陷病毒HIV在细胞中复制的命中（1i）。流动化学驱动的1i优化导致鉴定出具有与临床药物奈韦拉平（NVP）相当的细胞效力的HIV复制抑制剂，例如1l。使用细胞和生化分析结合3D指纹和计算机模拟的作用机理（MOA）研究表明，这些药物样探针化合物可通过抑制病毒逆转录酶聚合酶（RT）发挥作用。这导致了新型DHPM 1at的设计和合成，该DHPM 1at可抑制HIV耐药菌株的复制。我们的工作表明，将流化学驱动的类似物精制与表型分析，计算机模拟和MOA研究相结合，是一种适用于潜在铅优化的高效策略，适用于发现未来的治疗药物。

  DOI：

  10.1016/j.bmc.2017.03.061

文献信息

• Preparation and use of aryl alkyl acid derivatives for the treatment of obesity
  申请人：Bayer Pharmaceuticals Corporation

  公开号：US20040224997A1

  公开（公告）日：2004-11-11

  This invention relates to certain aryl alkyl acid compounds, compositions, and methods for treating or preventing obesity and related diseases.

  这项发明涉及某些芳基烷基酸化合物、组合物以及治疗或预防肥胖和相关疾病的方法。
• [EN] GLUCAGON RECEPTOR ANTAGONISTS, PREPARATION AND THERAPEUTIC USES<br/>[FR] ANTAGONISTES VIS-A-VIS DES RECEPTEURS DU GLUCAGON, ELABORATION ET UTILISATIONS THERAPEUTIQUES
  申请人：LILLY CO ELI

  公开号：WO2005118542A1

  公开（公告）日：2005-12-15

  The present invention discloses novel compounds of Formula (I), or pharmaceutically acceptable salts thereof, which have glucagon receptor antagonist or inverse agonist activity, as well as methods for preparing such compounds. In another embodiment, the invention discloses pharmaceutical compositions comprising compounds of Formula (I) as well as methods of using them to treat diabetic and other glucagon related metabolic disorders, and the like.

  本发明揭示了式(I)的新化合物，或其药用可接受的盐，具有胰高血糖素受体拮抗剂或逆拮抗剂活性，以及制备这类化合物的方法。在另一实施方式中，本发明揭示了包括式(I)化合物的药物组合物，以及使用它们治疗糖尿病和其他胰高血糖素相关代谢紊乱等方法。
• Iron-Catalyzed Chemoselective ortho Arylation of Aryl Imines by Directed CH Bond Activation
  作者：Naohiko Yoshikai、Arimasa Matsumoto、Jakob Norinder、Eiichi Nakamura

  DOI：10.1002/anie.200900454

  日期：——

  No Fe‐ar: Iron catalyzes an imine‐directed CH bond activation to introduce an ortho‐aryl group to an acetophenone‐derived imine using a diarylzinc reagent (see scheme), whereas palladium catalyzes the conventional substitution reaction . The title reaction features mild and selective CH bond activation in the presence of aryl bromide, chloride, or sulfonate groups, and 1,2‐dichloroisobutane is essential

  不含Fe-AR：铁催化亚胺定向Ç  H键活化以引入邻位-芳基于使用diarylzinc试剂（参见方案）苯乙酮衍生的亚胺，而钯催化常规取代反应。标题反应在存在芳基溴化物，氯或磺酸盐基团的情况下具有温和且选择性的CH键活化作用，而1,2-二氯异丁烷对于实现这种选择性至关重要。
• Palladium-Catalyzed Direct α-Arylation of Indane-1,3-dione to 2-Substituted Indene-1,3-diones
  作者：Natarajan Tamizharasan、Gurulingappa Hallur、Palaniswamy Suresh

  DOI：10.1021/acs.joc.1c01149

  日期：2021.9.3

  A straightforward and feasible palladium-catalyzed direct α-arylation of indane-1,3-dione to 2-substituted aryl/heteroaryl indene-1,3-diones has been disclosed for the first time. Optimization of reaction conditions identified tBu-XPhos as a preferred ligand for the bis(acetonitrile)dichloropalladium(II) catalyst. A broad spectrum of aryl iodides and aryl triflates containing electron-donating, electron-withdrawing

  首次公开了直接且可行的钯催化的茚满-1,3-二酮直接α-芳基化为2-取代芳基/杂芳基茚-1,3-二酮。反应条件的优化确定t Bu-XPhos 是双（乙腈）二氯钯（II）催化剂的优选配体。包含给电子、吸电子和空间位阻取代基的广谱芳基碘化物和芳基三氟甲磺酸酯为快速访问 α-芳基化 1,3-二酮库提供了极好的产率。
• Sulfonylbenzene compounds as anti-inflammatory/analgesic agents
  申请人：——

  公开号：US20030225064A1

  公开（公告）日：2003-12-04

  This invention provides a compound of the formula: 1 or its pharmaceutically acceptable salt thereof, wherein A is partially unsaturated or unsaturated five membered heterocyclic, or partially unsaturated or unsaturated five membered carbocyclic, wherein the 4-(sulfonyl)phenyl and the 4-substituted phenyl in the formula (I) are attached to ring atoms of Ring A, which are adjacent to each other; R 1 is optionally substituted aryl or heteroaryl, with the proviso that when A is pyrazole, R 1 is heteroaryl; R 2 is C 1-4 alkyl, halo-substituted C 1-4 alkyl, C 1-4 alkylamino, C 1-4 dialkylamino or amino; R 3 , R 4 and R 5 are independently hydrogen, halo, C 1-4 alkyl, halo-substituted C 1-4 alkyl or the like; or two of R 3 , R 4 and R 5 are taken together with atoms to which they are attached and form a 4-7 membered ring; R 6 and R 7 are independently hydrogen, halo, C 1-4 alkyl, halo-substituted C 1-4 alkyl, C 1-4 alkoxy, C 1-4 alkylthio, C 1-4 alkylamino or N,N-di C 1-4 alkylamino; and m and n are independently 1, 2, 3 or 4. This invention also provides a pharmaceutical composition useful for the treatment of a medical condition in which prostaglandins are implicated as pathogens.

  本发明提供了公式1的化合物或其药学上可接受的盐，其中A为部分不饱和或不饱和的五元杂环，或部分不饱和或不饱和的五元碳环，公式（I）中的4-（磺酰基）苯基和4-取代苯基连接到相邻的环A环原子上；R1为可选的取代芳基或杂芳基，但当A为吡唑时，R1为杂芳基；R2为C1-4烷基，卤代C1-4烷基，C1-4烷基氨基，C1-4双烷基氨基或氨基；R3、R4和R5独立地为氢、卤、C1-4烷基、卤代C1-4烷基或类似物，或者R3、R4和R5中的两个与它们连接的原子形成4-7成员环；R6和R7独立地为氢、卤、C1-4烷基、卤代C1-4烷基、C1-4烷氧基、C1-4烷基硫基、C1-4烷基氨基或N，N-双C1-4烷基氨基；m和n独立地为1、2、3或4。本发明还提供了一种用于治疗前列腺素作为病原体涉及的医疗状况的药物组合物。