N-氟-5-(三氟甲基)吡啶-2-磺酸盐 | 147541-08-0

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 有机磺酸及其衍生物
• 中文名称: N-氟-5-(三氟甲基)吡啶-2-磺酸盐
• 中文别名: N-氟-5-(三氟甲基)吡啶-2-磺酸
• 英文名称: N-fluoro-5-(trifluoromethyl)-pyridinium-2-sulfonate
• 英文别名: 1-Fluoro-5-(trifluoromethyl)pyridin-1-ium-2-sulfonate
• CAS: 147541-08-0
• 化学式: C₆H₃F₄NO₃S
• mdl: MFCD00236129
• 分子量: 245.154
• InChiKey: MEYCMYZKEHOPIF-UHFFFAOYSA-N

物化性质

• 熔点：
  190°C (dec.)

计算性质

• 辛醇/水分配系数(LogP)：
  1.4
• 重原子数：
  15
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.166
• 拓扑面积：
  69.5
• 氢给体数：
  0
• 氢受体数：
  7

安全信息

• 危险品标志：
  Xi
• 危险类别码：
  R34
• 危险品运输编号：
  1759
• 海关编码：
  2933399090
• 安全说明：
  S26,S36/37/39

反应信息

• 作为反应物：
  描述：

  2-amino-3-phenylaminosulfonylcarbamoyl-7-(4-chlorophenyl)-8-(2,6-di-t-butyl-4-methyl)cyclohexyloxycarbonyl-pyrrolo[1,2-a]pyrimidine 、 N-氟-5-(三氟甲基)吡啶-2-磺酸盐 以 氯仿 为溶剂， 以30%的产率得到2-amino-3-phenylaminosulfonylcarbamoyl-6-fluoro-7-(4-chlorophenyl)-8-(2,6-di-t-butyl-4-methyl)cyclohexyloxycarbonyl-pyrrolo[1,2-a]pyrimidine
  参考文献：
  名称：

  Pyrrolopyrimidineone compound and heat-sensitive recording material using the same

  摘要：

  本发明涉及一种由下列通式（1）表示的吡咯吡咪啉酮化合物和使用该吡咯吡咪啉酮化合物作为偶合剂的热敏记录材料：通式（1）中，R1和R2各自独立地表示氢原子、卤素原子、芳基、烷基、氰基、酰基、氨基甲酰基、烷氧羰基、芳氧羰基、烷基磺酰基或芳基磺酰基；R3表示氨基、取代氨基、羟基、酰氧基、芳基羧基、烷氧基、芳氧基、烷基硫基或芳基硫基；R4表示氢原子、卤素原子或电子吸引基，其Hammett取代常数&sgr;p为0.2或更大；L表示在该化合物与重氮盐反应时可以离开的取代基。该吡咯吡咪啉酮化合物产生良好的紫色到青色色调和足够的颜色密度。

  公开号：

  US06346359B1
• 作为产物：
  描述：

  5-(trifluoromethyl)-2-pyridinesulfonic acid 在 氮气 、 fluorine 作用下， 以 乙酸乙酯 、 乙腈 为溶剂， 生成 N-氟-5-(三氟甲基)吡啶-2-磺酸盐
  参考文献：
  名称：

  Certain substituted N-fluoropyridiniumsulfonates

  摘要：

  一种代替的N-氟吡啶磺酸盐的化学式为：##STR1## 其中R.sup.1是氢原子、卤素原子或C.sub.1 -C.sub.4烷基或卤代烷基基团，R.sup.2是C.sub.1 -C.sub.4烷基或卤代烷基基团，是一种有效的氟化剂。

  公开号：

  US05374732A1
• 作为试剂：
  描述：

  5-hydroxy-2,2-dimethyl-4H-benzo[d][1,3]dioxin-4-one 在 N-氟-5-(三氟甲基)吡啶-2-磺酸盐 作用下， 以 1,1,2,2-四氯乙烷 为溶剂， 反应 4.0h， 生成 8-Fluoro-5-hydroxy-2,2-dimethyl-1,3-benzodioxin-4-one 、 6-Fluoro-5-hydroxy-2,2-dimethyl-1,3-benzodioxin-4-one 、 6,8-Difluoro-5-hydroxy-2,2-dimethyl-1,3-benzodioxin-4-one
  参考文献：
  名称：

  Design, Synthesis, and Biological Evaluation of Fluorinated Analogues of Salicylihalamide

  摘要：

  Salicylihalamide A (SA), a benzolactone enamide compound, possesses potent cytotoxicity against human tumor cell lines. SA is a selective inhibitor of mammalian vacuolar type H+-ATPase (V-ATPase), and is distinct from previously known V-ATPase inhibitors such as bafilomycins and concanamycins that do not discriminate between mammalian and nonmammalian V-ATPases. Because of its potent antitumor activity and structural simplicity, SA is a promising candidate for an anticancer drug. Although a number of structure-activity relation studies using synthetic analogues have been reported, no fluorinated derivative of SA has been evaluated even though selective addition of a fluorine atom into a therapeutic small molecule candidate often enhances pharmacokinetic and physicochemical properties. We designed and synthesized fluorinated analogues of SA and evaluated their V-ATPase inhibitory activities. Compared to the natural product, the synthetic analogues were potent V-ATPase inhibitors, suggesting that these analogues are potential drug candidates and potential molecular probes for mode-of-action studies using fluorine-based analytical methods such as F-19-NMR spectroscopy.

  DOI：

  10.1021/jm801265e

文献信息

• 2-FLUORO-1,3-BENZODITHIOL 1,1,3,3-TETRAOXIDE DERIVATIVE, PRODUCTION METHOD THEREOF, AND PRODUCTION METHOD OF MONOFLUOROMETHYL GROUP-CONTAINING COMPOUND USING THE SAME
  申请人：Shibata Norio

  公开号：US20110319637A1

  公开（公告）日：2011-12-29

  A 2-fluoro-1,3-benzodithiol 1,1,3,3-tetraoxide derivative as a monofluoromethyl group introduction agent that is effective as an intermediate in pharmaceutical and agrochemical synthesis, a production method thereof, and a production method of a monofluoromethyl group-containing compound using this 2-fluoro-1,3-benzodithiol 1,1,3,3-tetraoxide derivative are provided. The 2-fluoro-1,3-benzodithiol 1,1,3,3-tetraoxide derivative represented by the following general formula (1) (wherein R 1 , R 2 , R 3 , and R 4 each independently represent a hydrogen atom, a straight-chain or branched alkyl group having 1 to 4 carbon atoms, a straight-chain or branched alkyloxy group having 1 to 4 carbon atoms, a halogen atom, a nitro group, or a cyano group), the production method thereof, and various monofluoromethyl group-containing compounds are manufactured using this 2-fluoro-1,3-benzodithiol 1,1,3,3-tetraoxide derivative as a monofluoromethylating agent.

  一种2-氟-1,3-苯二硫醚-1,1,3,3-四氧化物衍生物作为单氟甲基基团引入剂，可作为制药和农药合成中间体，提供其生产方法，以及使用该2-氟-1,3-苯二硫醚-1,1,3,3-四氧化物衍生物制备含单氟甲基基团的化合物的生产方法。所述2-氟-1,3-苯二硫醚-1,1,3,3-四氧化物衍生物由下述通用式（1）表示（其中R1、R2、R3和R4各自独立地表示氢原子、具有1至4个碳原子的直链或支链烷基基团、具有1至4个碳原子的直链或支链烷氧基基团、卤素原子、硝基团或氰基团），提供其生产方法，并使用该2-氟-1,3-苯二硫醚-1,1,3,3-四氧化物衍生物作为单氟甲基化剂制造各种含单氟甲基基团的化合物。
• Certain substituted N-fluoropyridiniumsulfonates
  申请人：Daikin Industries, Ltd.

  公开号：US05374732A1

  公开（公告）日：1994-12-20

  A substituted N-fluoropyridiniumsulfonate of the formula: ##STR1## in which R.sup.1 is a hydrogen atom, a halogen atom or a C.sub.1 -C.sub.4 alkyl or haloalkyl group, and R.sup.2 is a C.sub.1 -C.sub.4 alkyl or haloalkyl group, which is an effective fluorinating agent.

  一种代替的N-氟吡啶磺酸盐的化学式为：##STR1## 其中R.sup.1是氢原子、卤素原子或C.sub.1 -C.sub.4烷基或卤代烷基基团，R.sup.2是C.sub.1 -C.sub.4烷基或卤代烷基基团，是一种有效的氟化剂。
• Amide derivatives having ACAT inhibitory activity, their preparation and
  申请人：Sankyo Company, Limited

  公开号：US05880147A1

  公开（公告）日：1999-03-09

  Compounds of formula (I): ##STR1## wherein: R.sup.1 is alkyl; R.sup.2a, R.sup.2b, R.sup.2c and R.sup.2d are the same or different and each is hydrogen, optionally substituted alkyl, --(C.dbd.O)--B.sup.1 (wherein B.sup.1 is hydrogen or alkyl), nitro, --NR.sup.c R.sup.d (wherein R.sup.c is hydrogen or alkyl and Rd is alkyl), hydroxy, protected hydroxy group, alkoxy, cyano, alkylthio, alkylsulfinyl, alkylsulfonyl or halogen; R.sup.3 is alkyl; R.sup.4 is a group of the formula (II) ##STR2## wherein A.sup.1 is a single bond, alkylene or alkenylene; R.sup.5a and R.sup.5b are the same or different and each is hydrogen, alkyl or --A.sup.4 R.sup.5.sub.c wherein A is a single bond, alkylene or alkenylene and R.sup.5.sub.c is alkoxy; and n is 0, and pharmaceutically acceptable salts thereof. Such compounds have valuable inhibitory activity against acyl-CoA (cholesterol acyl transferase).

  式(I)的化合物：##STR1## 其中：R.sup.1是烷基；R.sup.2a、R.sup.2b、R.sup.2c和R.sup.2d相同或不同，且每个都是氢、可选取代烷基、--(C.dbd.O)--B.sup.1（其中B.sup.1是氢或烷基）、硝基、--NR.sup.c R.sup.d（其中R.sup.c是氢或烷基，Rd是烷基）、羟基、保护羟基、烷氧基、氰基、烷硫基、烷基亚磺酰基、烷基磺酰基或卤素；R.sup.3是烷基；R.sup.4是式（II）的基团：##STR2## 其中，A.sup.1是单键、烷基或烯基；R.sup.5a和R.sup.5b相同或不同，且每个都是氢、烷基或--A.sup.4 R.sup.5.sub.c（其中A是单键、烷基或烯基，R.sup.5.sub.c是烷氧基）；n为0，并且其药学上可接受的盐。这些化合物具有对酰基辅酶A（胆固醇酰基转移酶）的有价值的抑制活性。
• 1-Fluoro-1,1-Bis-(Phenylsulfonyl)Methane and Production Method Thereof
  申请人：Toru Takeshi

  公开号：US20090131723A1

  公开（公告）日：2009-05-21

  A novel 1-fluoro-1,1-bis(arylsulfonyl)methane is provided which is useful in monofluoromethylation. Also provided is a production method thereof. A method for producing a fluorobis(arylsulfonyl)methane, the method including the steps of: treating a bis(arylsulfonyl)methane represented by the following formula (1), (ArSO 2 ) 2 CH 2 (1) (wherein Ar represents a substituted or unsubstituted phenyl group or naphthyl group) with a base; and then adding a fluorination reagent thereto, to produce fluorobis(arylsulfonyl)methane represented by the following formula (2) (ArSO 2 ) 2 CHF  (2) (wherein Ar is defined as above), and a fluorobis(arylsulfonyl)methane (2) represented by the above formula (2), which is a novel compound that is very useful in producing a monofluoromethyl.

  提供了一种新型的1-氟-1,1-双(芳基磺酰基)甲烷，可用于单氟甲基化。还提供了一种其生产方法。一种制备氟双(芳基磺酰基)甲烷的方法，包括以下步骤：用碱处理以下式子(1)所表示的双(芳基磺酰基)甲烷(ArSO2)2CH2(1)(其中Ar代表取代或未取代的苯基或萘基)，然后加入氟化试剂，制备以下式子(2)所表示的氟双(芳基磺酰基)甲烷(ArSO2)2CHF  (2)(其中Ar的定义如上)，以及上述式子(2)所表示的新型化合物氟双(芳基磺酰基)甲烷(2)，在单氟甲基化生产中非常有用。
• Novel substituted N-Fluoropyridiniumsulfonate, intermediates therefor and preparation processes thereof
  申请人：DAIKIN INDUSTRIES, LTD.

  公开号：EP0526849A1

  公开（公告）日：1993-02-10

  A substituted N-fluoropyridiniumsulfonate of the formula: in which R1 is a hydrogen atom, a halogen atom or a C1-C4 alkyl or haloalkyl group, and R2 is a C1-C4 alkyl or haloalkyl group, which is an effective fluorinating agent.

  一种取代的 N-氟吡啶鎓磺酸盐，其式如下 其中 R1 是氢原子、卤素原子或 C1-C4 烷基或卤代烷基，R2 是 C1-C4 烷基或卤代烷基，它是一种有效的氟化剂。