5-氟-2-硝基苯基三氟甲磺酸酯 | 722536-31-4

• 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: 5-氟-2-硝基苯基三氟甲磺酸酯
• 英文名称: 5-fluoro-2-nitrophenyl trifluoromethanesulfonate
• 英文别名: (5-fluoro-2-nitrophenyl) trifluoromethanesulfonate
• CAS: 722536-31-4
• 化学式: C₇H₃F₄NO₅S
• 分子量: 289.164
• InChiKey: XIFGGNHOGIRZDW-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.6
• 重原子数：
  18
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.14
• 拓扑面积：
  97.6
• 氢给体数：
  0
• 氢受体数：
  9

反应信息

• 作为反应物：
  描述：

  5-氟-2-硝基苯基三氟甲磺酸酯 在 potassium phosphate 、 四(三苯基膦)钯 、 palladium on activated charcoal 、 氢气 作用下， 以 1,4-二氧六环 、 甲醇 、 乙醇 、 乙酸乙酯 为溶剂， 生成 methyl (5-ethoxy-3'-methoxy-[1,1'-biphenyl]-2-yl)carbamate
  参考文献：
  名称：

  Synthesis of 5,6-dihydrophenanthridines via N,O-acetal TMS ethers

  摘要：

  A concise and high-yielding protocol for the synthesis of 5,6-dihydrophenanthridines is disclosed. The key feature includes a sequential reduction-cyclization reaction of N-acylcarbamates via N,O-acetal TMS ethers as a stable N-acyliminium ion precursor. (C) 2013 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2013.07.037
• 作为产物：
  描述：

  3-氟苯酚 在 nitronium tetrafluoborate 、 三乙胺 作用下， 以 二氯甲烷 、 乙腈 为溶剂， 反应 3.0h， 生成 5-氟-2-硝基苯基三氟甲磺酸酯
  参考文献：
  名称：

  Non-steroidal dissociated glucocorticoid agonists: indoles as A-ring mimetics and function-regulating pharmacophores

  摘要：

  We report a SAR of non-steroidal glucocorticoid mimetics that utilize indoles as A-ring mimetics. Detailed SAR is discussed with a focus on improving PR and MR selectivity, GR agonism, and in vitro dissociation profile. SAR analysis led to compound (R)-33 which showed high PR and MR selectivity, potent agonist activity, and reduced transactivation activity in the MMTV and aromatase assays. The compound is equipotent to prednisolone in the LPS-TNF model of inflammation. In mouse CIA, at 30 mg/kg compound (R)-33 inhibited disease progression with an efficacy similar to the 3 mg/kg dose of prednisolone. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2011.09.018

文献信息

• Compounds and methods for inhibiting phosphate transport
  申请人：Ardelyx, Inc.

  公开号：US09301951B2

  公开（公告）日：2016-04-05

  Compounds having activity as phosphate transport inhibitors, more specifically, inhibitors of intestinal apical membrane Na/phosphate co-transport, are disclosed. The compounds have the following structure (I): including stereoisomers, pharmaceutically acceptable salts and prodrugs thereof, wherein X, Y, A, R1 and R2 are as defined herein. Methods associated with preparation and use of such compounds, as well as pharmaceutical compositions comprising such compounds, are also disclosed.

  揭示了具有磷酸盐转运抑制活性的化合物，更具体地说，是肠道顶端膜Na/磷酸盐共转运的抑制剂。这些化合物具有以下结构（I）： 包括立体异构体、药用可接受的盐和前药，其中X、Y、A、R1和R2如本文所定义。还公开了与制备和使用这些化合物相关的方法，以及包含这些化合物的药物组合物。
• [EN] COMPOUNDS AND COMPOSITIONS USEFUL AS CATHEPSIN S INHIBITORS<br/>[FR] COMPOSES ET COMPOSITIONS UTILISES COMME INHIBITEURS DE LA CATHEPSINE S
  申请人：NOVARTIS AG

  公开号：WO2006018284A1

  公开（公告）日：2006-02-23

  The present invention relates to the use of a 2-cyanopyrimidine compound of the formula (I), wherein R1, R2, R3 and X are as defined in the specification and in the claims, in free form or in salt form, and , where possible, in tautomeric form, as an inhibitor of the activity of cathepsin S.

  本发明涉及使用式(I)的2-氰基嘧啶化合物，其中R1、R2、R3和X如规范和权利要求中定义的那样，以自由形式或盐形式，并在可能的情况下以互变异构形式，作为猫hepsin S活性的抑制剂。
• Synthetic strategies to a telomere-targeted pentacyclic heteroaromatic salt
  作者：Ian Hutchinson、Malcolm F. G. Stevens

  DOI：10.1039/b613580n

  日期：——

  Three routes have been explored to synthesise the telomere-targeted agent 3,11-difluoro-6,8,13-trimethyl-8H-quino[4,3,2-kl]acridinium methosulfate 3. Application of a 6-(2-azidophenyl)phenanthridine precursor 11 gave an entry to the indazolo[2,3-f]phenanthridine ring system 12 not the required quino[4,3,2-kl]acridine. A six step synthesis starting from 2,6-dibromo-4-methylbenzonitrile 13via a 1-arylacridin-9(10H)-one intermediate, 19 or 21, gave the required 3 in low overall yield (<10%). The most efficient route entailed the one-pot (five step) conversion of 1,2-dimethyl-6-fluoroquinolinium methosulfate 23 to 3 in 33% yield employing triethylamine as base and nitrobenzene as solvent.

  探索了三种途径合成端粒靶向药物 3,11-二氟-6,8,13-三甲基-8H-醌[4,3,2-kl]吖啶鎓甲基硫酸盐 3. 6-(2-叠氮基苯基)菲啶前体11提供进入吲唑并[2,3-f]菲啶环系统12的入口，而不是所需的喹啉[4,3,2-kl]吖啶。从 2,6-二溴-4-甲基苯甲腈 13 开始，通过 1-芳基吖啶-9(10H)-one 中间体 19 或 21 进行六步合成，以较低的总产率 (<10%) 得到所需的 3。最有效的路线需要使用三乙胺作为碱和硝基苯作为溶剂，将 1,2-二甲基-6-氟喹啉鎓甲基硫酸盐 23 转化为 3，收率 33%。
• Selective Estrogen Receptor Modulator
  申请人：Hamaoka Shinichi

  公开号：US20120004315A1

  公开（公告）日：2012-01-05

  The present invention provides a compound represented by the following formula (I); [wherein T represents a single bond, a C1-C4 alkylene group which may have a substituent and the like; formula (I-1) represents a single bond or a double bond; A represents a single bond, a bivalent 5- to 14-membered heterocyclic group which may have a substituent and the like; Y represents a single bond and the like; Z represents a methylene group and the like; ring G represents a phenylene group and the like which may condense with a 5- to 6-membered ring and may have a heteroatom; R a and R b are the same as or different from each other and represent a hydrogen atom and the like; W represents a single bond and the like; R′ represents 1 to 4 independent hydrogen atoms and the like; and R″ represents 1 to 4 independent hydrogen atoms and the like] or a salt thereof, or a hydrate thereof.

  本发明提供一种由以下式（I）表示的化合物; [其中T表示单键，可能具有取代基的C1-C4烷基和类似物；式（I-1）表示单键或双键；A表示单键，可能具有取代基的双价5-至14-成员杂环基和类似物；Y表示单键和类似物；Z表示亚甲基基团和类似物；环G表示苯基团和类似物，可能与5-至6-成员环缩合并可能具有杂原子；Ra和Rb相同或不同，表示氢原子和类似物；W表示单键和类似物；R'表示1到4个独立的氢原子和类似物；R''表示1到4个独立的氢原子和类似物]或其盐或水合物。
• Selective estrogen receptor modulator
  申请人：Hamaoka Shinichi

  公开号：US20060116364A1

  公开（公告）日：2006-06-01

  The present invention provides a compound represented by the following formula [wherein T represents a single bond, a C1-C4 alkylene group which may have a substituent and the like; formula (I-1) represents a single bond or a double bond; A represents a single bond, a bivalent 5- to 14-membered heterocyclic group which may have a substituent and the like; Y represents a single bond and the like; Z represents a methylene group and the like; ring G represents a phenylene group and the like which may condense with a 5- to 6-membered ring and may have a heteroatom; R a and R b are the same as or different from each other and represent a hydrogen atom and the like; W represents a single bond and the like; R′ represents 1 to 4 independent hydrogen atoms and the like; and R″ represents 1 to 4 independent hydrogen atoms and the like] or a salt thereof, or a hydrate thereof

  本发明提供了一种化合物，其表示为以下式子[其中T表示单键，C1-C4的烷基，可能带有取代基等；式(I-1)表示单键或双键；A表示单键，二价的5-至14-成员杂环基团，可能带有取代基等；Y表示单键等；Z表示亚甲基等；环G表示苯基团等，可与5-至6-成员环缩合并且可能具有杂原子；Ra和Rb相同或不同，表示氢原子等；W表示单键等；R'表示1至4个独立的氢原子等；R"表示1至4个独立的氢原子等]或其盐，或其水合物。