3-chloro-4-trifluoromethanesulfonyloxy-benzoic acid methyl ester | 155884-04-1

• 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: 3-chloro-4-trifluoromethanesulfonyloxy-benzoic acid methyl ester
• 英文别名: methyl 3-chloro-4-(((trifluoromethyl)sulfonyl)oxy)benzoate；methyl 3-chloro-4-{[(trifluoromethyl)sulfonyl]oxy}benzoate；methyl 3-chloro-4-[[(trifluoromethyl)sulfonyl]oxy]-benzoate；3-chloro-4-trifluoromethylsulfonyloxybenzoic acid methyl ester；methyl 3-chloro-4-trifluoromethylsulphonyloxy-benzoate；methyl 3-chloro-4-trifluoromethanesulfonyloxybenzoate；methyl 3-chloro-4-(trifluoromethylsulfonyloxy)benzoate
• CAS: 155884-04-1
• 化学式: C₉H₆ClF₃O₅S
• 分子量: 318.658
• InChiKey: JJEJBUNCUNIKPV-UHFFFAOYSA-N

物化性质

• 沸点：
  359.6±42.0 °C(Predicted)
• 密度：
  1.587±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.2
• 重原子数：
  19
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.22
• 拓扑面积：
  78
• 氢给体数：
  0
• 氢受体数：
  8

反应信息

• 作为反应物：
  描述：

  3-chloro-4-trifluoromethanesulfonyloxy-benzoic acid methyl ester 在 potassium phosphate 、 chloro(1,5-cyclooctadiene)rhodium(I) dimer 、 1,1'-双(二苯膦基)二茂铁二氯化钯(II)二氯甲烷复合物 、 bis(η3-allyl-μ-chloropalladium(II)) 、 potassium acetate 、 2-二环己基磷-2,4,6-三异丙基联苯 作用下， 以 1,4-二氧六环 、 甲醇 、 2-甲基-2-丁醇 为溶剂， 反应 19.08h， 生成 2-氧代-1,2,3,4-四氢喹啉-7-羧酸甲酯
  参考文献：
  名称：

  Multicomponent Multicatalyst Reactions (MC)²R: One-Pot Synthesis of 3,4-Dihydroquinolinones

  摘要：

  A Rh/Pd/Cu catalyst system led to an efficient synthesis of dihydroquinolinones in one-pot, two operations. The reaction features the first triple metal-catalyzed transformations in one reaction vessel, without any intermediate workup. The conjugate-addition/amidation/amidation reaction sequence is highly modular, divergent, and practical.

  DOI：

  10.1021/ol4006008
• 作为产物：
  描述：

  3-氯-4-羟基苯甲酸甲酯 在 吡啶 、 trifluoromethanesulfonic acid anhydride 作用下， 生成 3-chloro-4-trifluoromethanesulfonyloxy-benzoic acid methyl ester
  参考文献：
  名称：

  Biphenyl compounds

  摘要：

  该公式的新化合物为##STR1##，其中取代基的定义如申请中所述，其与非毒性、药学上可接受的酸和碱的盐具有5-α-还原酶抑制活性，以及用于其制备的过程和中间体。

  公开号：

  US05827887A1

文献信息

• Discovery of a Novel Series of Biphenyl Benzoic Acid Derivatives as Potent and Selective Human β₃-Adrenergic Receptor Agonists with Good Oral Bioavailability. Part I
  作者：Masashi Imanishi、Yasuyo Tomishima、Shinji Itou、Hitoshi Hamashima、Yutaka Nakajima、Kenichi Washizuka、Minoru Sakurai、Shigeo Matsui、Emiko Imamura、Koji Ueshima、Takao Yamamoto、Nobuhiro Yamamoto、Hirofumi Ishikawa、Keiko Nakano、Naoko Unami、Kaori Hamada、Yasuhiro Matsumura、Fujiko Takamura、Kouji Hattori

  DOI：10.1021/jm701324c

  日期：2008.3.1

  A novel class of biphenyl analogues containing a benzoic acid moiety based on lead compound 8i have been identified as potent and selective human beta 3 adrenergic receptor (beta 3-AR) agonists with good oral bioavailability and long plasma half-life. After further substituent effects were investigated at the terminal phenyl ring of lead compound 8i, we have discovered that more lipophilic substitution

  一种新型的含有基于铅化合物8i的苯甲酸部分的联苯类似物已被鉴定为具有良好口服生物利用度和长血浆半衰期的有效和选择性的人β3肾上腺素能受体（β3-AR）激动剂。在研究了铅化合物8i的末端苯环上的进一步取代基作用后，我们发现R位置的更多亲脂取代提高了效能和选择性。这些研究的结果是，在效力，选择性和药代动力学方面取得了最佳平衡，确定了10a和10e是领先的候选药物。另外，评价化合物10a和10e对于由卡巴胆碱引起的膀胱内压力升高是有效的，例如在麻醉狗中膀胱过度活动模型。
• Substituted (aminoiminomethyl or aminomethyl) benzoheteroaryl compounds
  申请人：Aventis Pharmaceuticals Inc.

  公开号：US06541505B1

  公开（公告）日：2003-04-01

  This invention is directed to an (aminoiminomethyl or aminomethyl)benzoheteroaryl compound of formula I which is useful for inhibiting the activity of Factor Xa by combining said compound with a composition containing Factor Xa. The present invention is also directed to compositions containing compounds of the formula I, methods for their preparation, their use, such as in inhibiting the formation of thrombin or for treating a patient suffering from, or subject to, a disease state associated with a physiologically detrimental excess amount of thrombin.

  这项发明涉及一种化合物，其化学式为I，该化合物是(aminoiminomethyl或aminomethyl)benzoheteroaryl化合物，可通过将该化合物与含有凝血因子Xa的组合物结合来抑制凝血因子Xa的活性。本发明还涉及含有化合物I的组合物、其制备方法以及它们的用途，如用于抑制凝血酶的形成或用于治疗患有与生理上有害的凝血酶过量相关的疾病状态的患者。
• AMINO ACID COMPOUNDS
  申请人：Ohmori Yutaka

  公开号：US20090298894A1

  公开（公告）日：2009-12-03

  [Problem] To provide novel compounds that are S1P1 receptor agonists and exhibit an immunosuppressive activities by inducing lymphocyte sequestration in secondary lymphoid tissues. In addition, to provide a pharmaceutical agent which comprises the compounds as an effective component, in particular to provide a therapeutic and/or prophylactic agent for an autoimmune disease and the like. [Solving Means] Amino acid compounds that are represented by the following Formula (1) are provided

  提供一种新型化合物，它们是S1P1受体激动剂，并通过在次级淋巴组织中诱导淋巴细胞滞留而表现出免疫抑制活性。此外，提供一种包含这些化合物作为有效成分的药物制剂，特别是提供用于自身免疫疾病等疾病的治疗和/或预防药物。提供以下Formula (1)所代表的氨基酸化合物。
• Trisubstituted biphenyls
  申请人：Bayer Aktiengesellschaft

  公开号：US05596006A1

  公开（公告）日：1997-01-21

  Antihypertensive and antiatherosclerotic trisubstituted biphenyls of the formula ##STR1## in which R.sub.1 represents a carboxyl radical or represents a C.sub.1 -C.sub.8 -alkoxycarbonyl radical, R.sub.2 represents straight-chain or branched C.sub.1 -C.sub.8 -alkyl, R.sub.3 represents halogen, hydroxyl, cyano, C.sub.1 -C.sub.6 -alkoxy, straight-chain or branched C.sub.1 -C.sub.8 -alkyl, trifluoromethyl, trifluoromethoxy, carboxamido, carboxyl, C.sub.1 -C.sub.8 -alkoxycarbonyl or nitro and R.sub.4 represents a carboxyl radical or represents tetrazolyl, and salts thereof.

  这个化学式代表着抗高血压和抗动脉硬化的三取代联苯化合物。其中，R.sub.1代表一个羧基或代表一个C.sub.1-C.sub.8-烷氧羰基基团，R.sub.2代表直链或支链的C.sub.1-C.sub.8烷基，R.sub.3代表卤素、羟基、氰基、C.sub.1-C.sub.6烷氧基、直链或支链的C.sub.1-C.sub.8烷基、三氟甲基、三氟甲氧基、羧胺基、羧基、C.sub.1-C.sub.8烷氧羰基或硝基，R.sub.4代表一个羧基或代表四唑基，以及它们的盐。
• Biphenyls as surrogates of the steroidal backbone. Part 1: synthesis and estrogen receptor affinity of an original series of polysubstituted biphenyls
  作者：Dominique Lesuisse、Eva Albert、Françoise Bouchoux、E Cérède、Jean-Michel Lefrançois、Marc-Olivier Levif、Sophie Tessier、Bernadette Tric、Georges Teutsch

  DOI：10.1016/s0960-894x(01)00267-0

  日期：2001.7

  In the course of a programme aimed at discovering new ligands of the estrogen receptor, we explored a series of substituted biphenyls. Their synthesis and binding affinity are described.

  在旨在发现雌激素受体新配体的程序中，我们探索了一系列取代的联苯。描述了它们的合成和结合亲和力。