2-(Trifluoromethyl)-6-iodophenol tetrahydropyranyl ether | 845536-43-8

• 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: 2-(Trifluoromethyl)-6-iodophenol tetrahydropyranyl ether
• 英文别名: 2-[2-iodo-6-(trifluoromethyl)phenoxy]oxane
• CAS: 845536-43-8
• 化学式: C₁₂H₁₂F₃IO₂
• 分子量: 372.126
• InChiKey: CTBLKRKTAIMLFU-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.3
• 重原子数：
  18
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  18.5
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  2-(Trifluoromethyl)-6-iodophenol tetrahydropyranyl ether 在 盐酸 、 水 作用下， 以 丙酮 为溶剂， 生成 2-碘-6-(三氟甲基)苯酚
  参考文献：
  名称：

  Discovery of isoxazole voltage gated sodium channel blockers for treatment of chronic pain

  摘要：

  A series of novel isoxazole voltage gated sodium channel blockers have been synthesized and evaluated. Substitutions on the benzylic position of benzamide were investigated to determine their effect on Na(v)1.7 inhibitory potency. The spirocyclobutyl substitution had the most significant enhancement on Na(v)1.7 inhibitory activity. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.07.135
• 作为产物：
  描述：

  2-[2-(三氟甲基)苯氧基]四氢吡喃 在 正丁基锂 、 碘 作用下， 以 四氢呋喃 、 正己烷 为溶剂， 生成 2-(Trifluoromethyl)-6-iodophenol tetrahydropyranyl ether
  参考文献：
  名称：

  Discovery of isoxazole voltage gated sodium channel blockers for treatment of chronic pain

  摘要：

  A series of novel isoxazole voltage gated sodium channel blockers have been synthesized and evaluated. Substitutions on the benzylic position of benzamide were investigated to determine their effect on Na(v)1.7 inhibitory potency. The spirocyclobutyl substitution had the most significant enhancement on Na(v)1.7 inhibitory activity. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.07.135

文献信息

• Chemiluminescent compounds
  申请人：Weeks Ian

  公开号：US20070166759A1

  公开（公告）日：2007-07-19

  The invention relates to chemiluminescent compounds of general formula: (I) wherein: either: R 1 is a reactive group capable of reacting with an amine or thiol moiety; L 1 is a hydrocarbon linker moiety comprising 2-12 carbon atoms, optionally substituted with hydroxy, halo, nitro or C 1 -C 4 alkoxy; and R 2 is hydrogen, C 1 -C 4 alkyl, C 1 -C 4 haloalkyl, aryl, fused aryl, C 1 -C 4 alkoxy, C 1 -C 4 acyl, halide, hydroxy or nitro; or, alternatively: the combination R 1 -L 1 - comprises a C 1 -C 4 alkyl group optionally substituted with hydroxy, halo, nitro or C 1 -C 4 alkoxy; and R 2 comprises a group R 4 -L 1 -, where R 4 is a reactive group capable of reacting with an amine or thiol moiety; and L 1 is as defined above; L 2 is —C(═O)O—, —C(═O)—S— or —C(═O)N(SO 2 R 5 )—, wherein, in each case, the —C(═O) is linked to the ring carbon atom, and R 5 is C 1 -C 8 alkyl, aryl, C 1 -C 8 alkoxy or C 1 -C 8 acyl; R 3 a substituted C 1 -C 8 alkyl, C 2 -C 8 alkenyl, C 1 -C 8 alkynyl or aryl group wherein at least one of the said substituents is electron-withdrawing such that the pKa of the conjugate acid of the leaving group formed from R 3 and the —O, —S or —N(SO 2 R 5 ) of the L 2 group is ≦ about 9.5; and X − is an anion formed as the result of the synthesis and processing of the molecule; wherein the compound may contain one or more additional R 2 moieties on either or both outer rings, provided that only one of said R 2 moieties may comprise an R 4 -L 1 -group.

  该发明涉及通式为（I）的化学发光化合物，其中：要么：R1是能够与胺或硫醇基团反应的反应性基团；L1是包含2-12个碳原子的烃链连接基团，可选地被羟基，卤素，硝基或C1-C4烷氧基取代；R2是氢，C1-C4烷基，C1-C4卤代烷基，芳基，融合的芳基，C1-C4烷氧基，C1-C4酰基，卤素，羟基或硝基；或者，R1-L1-的组合包括一个可选地被羟基，卤素，硝基或C1-C4烷氧基取代的C1-C4烷基；R2包括一个R4-L1-基团，其中R4是能够与胺或硫醇基团反应的反应性基团；L1如上所定义；L2是—C(═O)O—，—C(═O)—S—或—C(═O)N(SO2R5)—，其中，在每种情况下，—C(═O)与环上的碳原子连接，并且R5是C1-C8烷基，芳基，C1-C8烷氧基或C1-C8酰基；R3是取代的C1-C8烷基，C2-C8烯基，C1-C8炔基或芳基基团，其中至少一个取代基是电子提取基团，使得由R3和L2中的—O，—S或—N(SO2R5)形成的离去基的共轭酸的pKa≤约9.5；X-是分子合成和处理的结果形成的阴离子；其中化合物可以在一个或两个外环上包含一个或多个额外的R2基团，只有一个该R2基团可以包含一个R4-L1-基团。
• Chemiluminescent Compounds
  申请人：WEEKS Ian

  公开号：US20110082279A1

  公开（公告）日：2011-04-07

  The invention relates to chemiluminescent compounds of general formula (I) wherein: either: R 1 is a reactive group capable of reacting with an amine or thiol moiety; L 1 is a hydrocarbon linker moiety comprising 2-12 carbon atoms, optionally substituted with hydroxy, halo, nitro or C 1 -C 4 alkoxy; and R 2 is hydrogen, C 1 -C 4 alkyl, C 1 -C 4 haloalkyl, aryl, fused aryl, C 1 -C 4 alkoxy, C 1 -C 4 acyl, halide, hydroxy or nitro; or, alternatively: the combination R 1 -L 1 - comprises a C 1 -C 4 alkyl group optionally substituted with hydroxy, halo, nitro or C 1 -C 4 alkoxy; and R 2 comprises a group R 4 -L 1 -, where R 4 is a reactive group capable of reacting with an amine or thiol moiety; and L 1 is as defined above; L 2 is —C(═O)O—, —C(═O)—S— or —C(═O)N(SO 2 R 5 )—, wherein, in each case, the —C(═O) is linked to the ring carbon atom, and R 5 is C 1 -C 8 alkyl, aryl, C 1 -C 8 alkoxy or C 1 -C 8 acyl; R 3 is a substituted C 1 -C 8 alkyl, C 2 -C 8 alkenyl, C 2 -C 8 alkynyl or aryl group wherein at least one of the said substituents is electron-withdrawing such that the pKa of the conjugate acid of the leaving group formed from R 3 and the —O, —S or —N(SO 2 R 5 ) of the L 2 group is ≦about 9.5; and X − is an anion formed as the result of the synthesis and processing of the molecule; wherein the compound may contain one or more additional R 2 moieties on either or both outer rings, provided that only one of said R 2 moieties may comprise an R 4 -L 1 -group.

  本发明涉及通式（I）的化学发光化合物，其中： 要么： R1是能够与胺或硫醇基团反应的反应性基团； L1是一个含有2-12个碳原子的烃链连接基团，可选地被羟基，卤素，硝基或C1-C4烷氧基取代； R2是氢，C1-C4烷基，C1-C4卤代烷基，芳基，融合芳基，C1-C4烷氧基，C1-C4酰基，卤素，羟基或硝基； 或者，另一种情况是： 组合R1-L1-包括一个C1-C4烷基，可选地被羟基，卤素，硝基或C1-C4烷氧基取代； R2包括一个R4-L1-基团，其中R4是能够与胺或硫醇基团反应的反应性基团；L1如上定义； L2是-C（═O）O-，-C（═O）-S-或-C（═O）N（SO2R5）-，在每种情况下，-C（═O）连接到环碳原子，并且R5是C1-C8烷基，芳基，C1-C8烷氧基或C1-C8酰基； R3是取代的C1-C8烷基，C2-C8烯基，C2-C8炔基或芳基，其中至少一个取代基是电子吸引基团，使得由R3和L2基团的-O，-S或-N（SO2R5）形成的离去基的共轭酸的pKa ≦约9.5； X-是分子合成和处理的结果形成的阴离子；其中化合物可以在一个或两个外环上包含一个或多个额外的R2基团，只有其中一个R2基团可以包含一个R4-L1-基团。
• CHEMILUMINESCENT COMPOUNDS
  申请人：Molecular Light Technology Research Limited

  公开号：EP1658503A1

  公开（公告）日：2006-05-24
• [EN] CHEMILUMINESCENT COMPOUNDS<br/>[FR] COMPOSES CHIMIOLUMINESCENTS
  申请人：MOLECULAR LIGHT TECH RES LTD

  公开号：WO2005022161A1

  公开（公告）日：2005-03-10

  The invention relates to chemiluminescent compounds of general formula: (I) wherein: either: R1 is a reactive group capable of reacting with an amine or thiol moiety; L1 is a hydrocarbon linker moiety comprising 2 - 12 carbon atoms, optionally substituted with hydroxy, halo, nitro or C1-C4 alkoxy; and R2 is hydrogen, C1-C4 alkyl, C1-C4 haloalkyl, aryl, fused aryl, C1-C4 alkoxy, C1-C4 acyl, halide, hydroxy or nitro; or, alternatively: the combination R1-L1- comprises a C1-C4 alkyl group optionally substituted with hydroxy, halo, nitro or C1-C4 alkoxy; and R2 comprises a group R4-L1-, where R4 is a reactive group capable of reacting with an amine or thiol moiety; and L1 is as defined above; L2 is -C(=O)O-, -C(=O)-S- or -C(=O)N(SO2R5)-, wherein, in each case, the -C(=O) is linked to the ring carbon atom, and R5 is C1-C8 alkyl, aryl, C1-C8 alkoxy or C1-C8 acyl; R3 a substituted C1-C8 alkyl, C2-C8 alkenyl, C1-C8 alkynyl or aryl group wherein at least one of the said substituents is electron-withdrawing such that the pKa of the conjugate acid of the leaving group formed from R3 and the -O, -S or -N(SO2R5) of the L2 group is ≤ about 9.5; and X- is an anion formed as the result of the synthesis and processing of the molecule; wherein the compound may contain one or more additional R2 moieties on either or both outer rings, provided that only one of said R2 moieties may comprise an R4-L1-group.