4-Ethoxycarbonyl-4-methyl-5-oxohexane-1-sulfonic acid | 952292-09-0

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 酮酸及其衍生物
• 英文名称: 4-Ethoxycarbonyl-4-methyl-5-oxohexane-1-sulfonic acid
• CAS: 952292-09-0
• 化学式: C₁₀H₁₈O₆S
• 分子量: 266.315
• InChiKey: ZEWCCPGIPOIUDQ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.3
• 重原子数：
  17
• 可旋转键数：
  8
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.8
• 拓扑面积：
  106
• 氢给体数：
  1
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  4-Ethoxycarbonyl-4-methyl-5-oxohexane-1-sulfonic acid 在 盐酸 、 水 、 溶剂黄146 作用下， 反应 7.0h， 生成 2,3-dimethyl-3-(3-sulfopropyl)indoleninium-5-sulfonate
  参考文献：
  名称：

  PYRAZOLE-BASED CYANINE DYE CONTAINING QUATERNARY AMMONIUM CATION

  摘要：

  提供的问题是一种新型青菁染料衍生物，在短波长区域具有高荧光强度，具有吡唑骨架和吲哚骨架结合到聚甲烯链的结构，通过进一步将季铵阳离子引入具有所述结构的分子，还具有可控的迁移速度。 解决方案是一种由通用式[1]表示的化合物或其盐的发明： [其中R1至R6各自独立地表示具有作为取代基的烷基基团的基团的烷基基团，所述基团由通用式[101]表示： （其中R101至R104各自独立地表示氢原子或C1至C3的烷基基团，m表示2至6的整数，且R102至R104中的两个或三个与它们结合的氮原子可能形成杂环铵阳离子）；或者源自可能具有酰胺键的通用式[2]所表示的羧酸的基团： —COOR12 （其中R12表示氢原子、C1至C10的烷基基团、碱金属原子、有机铵离子、铵离子或阴离子）；或者可能具有源自可能具有酰胺键的通用式[3]所表示的磺酸的基团： —SO3R13 （其中R13表示氢原子、碱金属原子、有机铵离子、铵离子或阴离子）；R7至R10各自独立地表示烷基基团、炔基基团、芳基基团、烷氧基团、芳氧基团、烷基磺基团、芳基磺基团、氨基团、源自通用式[2]所表示的羧酸的基团、源自通用式[3]所表示的磺酸的基团、卤素原子、氢原子、羟基、氰基或硝基；R11表示氢原子、烷基基团、炔基基团或芳基基团，n表示0至3的整数，且R1至R6中至少有一个是具有作为取代基的基团的烷基基团，所述基团由通用式[101]表示]。

  公开号：

  US20120046474A1
• 作为产物：
  描述：

  2-甲基乙酰乙酸乙酯 、 1,3-丙烷磺内酯 在 sodium hydride 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 以91%的产率得到4-Ethoxycarbonyl-4-methyl-5-oxohexane-1-sulfonic acid
  参考文献：
  名称：

  PYRAZOLE-BASED CYANINE DYE CONTAINING QUATERNARY AMMONIUM CATION

  摘要：

  提供的问题是一种新型青菁染料衍生物，在短波长区域具有高荧光强度，具有吡唑骨架和吲哚骨架结合到聚甲烯链的结构，通过进一步将季铵阳离子引入具有所述结构的分子，还具有可控的迁移速度。 解决方案是一种由通用式[1]表示的化合物或其盐的发明： [其中R1至R6各自独立地表示具有作为取代基的烷基基团的基团的烷基基团，所述基团由通用式[101]表示： （其中R101至R104各自独立地表示氢原子或C1至C3的烷基基团，m表示2至6的整数，且R102至R104中的两个或三个与它们结合的氮原子可能形成杂环铵阳离子）；或者源自可能具有酰胺键的通用式[2]所表示的羧酸的基团： —COOR12 （其中R12表示氢原子、C1至C10的烷基基团、碱金属原子、有机铵离子、铵离子或阴离子）；或者可能具有源自可能具有酰胺键的通用式[3]所表示的磺酸的基团： —SO3R13 （其中R13表示氢原子、碱金属原子、有机铵离子、铵离子或阴离子）；R7至R10各自独立地表示烷基基团、炔基基团、芳基基团、烷氧基团、芳氧基团、烷基磺基团、芳基磺基团、氨基团、源自通用式[2]所表示的羧酸的基团、源自通用式[3]所表示的磺酸的基团、卤素原子、氢原子、羟基、氰基或硝基；R11表示氢原子、烷基基团、炔基基团或芳基基团，n表示0至3的整数，且R1至R6中至少有一个是具有作为取代基的基团的烷基基团，所述基团由通用式[101]表示]。

  公开号：

  US20120046474A1

文献信息

• PYRAZOLE-BASED CYANINE DYE CONTAINING QUATERNARY AMMONIUM CATION
  申请人：Yamamoto Naoyuki

  公开号：US20120046474A1

  公开（公告）日：2012-02-23

  Problem Provided is a novel cyanine dye derivative having high fluorescence intensity in a short wavelength region, a structure where a pyrazole skeleton and an indole skeleton are bound to a polymethine chain, and also a controllable migration velocity by further introducing a quaternary ammonium cation into a molecule having said structure. Solution The present invention is the invention of a compound represented by the general formula [1] or a salt thereof: [wherein R 1 to R 6 each independently represent an alkyl group having, as a substituent, a group represented by the general formula [101]: (wherein R 101 to R 104 each independently represent a hydrogen atom or an alkyl group of C 1 to C 3 and m represents an integer from 2 to 6, and two or three of R 102 to R 104 together with a nitrogen atom to which they are bound may form a heterocyclic ammonium cation); or a group derived from a carboxylic acid represented by the general formula [2] which may have an amide bond: —COOR 12 [2] (wherein R 12 represents a hydrogen atom, an alkyl group of C 1 to C 10 , an alkali metal atom, an organic ammonium ion, an ammonium ion or anion); or an alkyl group which may have, as a substituent, a group derived from a sulfonic acid represented by the general formula [3] which may have an amide bond: —SO 3 R 13 [3] (wherein R 13 represents a hydrogen atom, an alkali metal atom, an organic ammonium ion, an ammonium ion or anion); R 7 to R 10 each independently represent an alkyl group, an alkynyl group, an aryl group, an alkoxy group, an aryloxy group, an alkylsulfonyl group, an arylsulfonyl group, an amino group, a group derived from a carboxylic acid represented by the general formula [2], a group derived from a sulfonic acid represented by the general formula [3], a halogen atom, a hydrogen atom, a hydroxyl group, a cyano group or a nitro group; R 11 represents a hydrogen atom, an alkyl group, an alkynyl group or an aryl group, and n represents an integer from 0 to 3, and at least one of R 1 to R 6 is an alkyl group having, as a substituent, a group represented by the general formula [101]].

  提供的问题是一种新型青菁染料衍生物，在短波长区域具有高荧光强度，具有吡唑骨架和吲哚骨架结合到聚甲烯链的结构，通过进一步将季铵阳离子引入具有所述结构的分子，还具有可控的迁移速度。 解决方案是一种由通用式[1]表示的化合物或其盐的发明： [其中R1至R6各自独立地表示具有作为取代基的烷基基团的基团的烷基基团，所述基团由通用式[101]表示： （其中R101至R104各自独立地表示氢原子或C1至C3的烷基基团，m表示2至6的整数，且R102至R104中的两个或三个与它们结合的氮原子可能形成杂环铵阳离子）；或者源自可能具有酰胺键的通用式[2]所表示的羧酸的基团： —COOR12 （其中R12表示氢原子、C1至C10的烷基基团、碱金属原子、有机铵离子、铵离子或阴离子）；或者可能具有源自可能具有酰胺键的通用式[3]所表示的磺酸的基团： —SO3R13 （其中R13表示氢原子、碱金属原子、有机铵离子、铵离子或阴离子）；R7至R10各自独立地表示烷基基团、炔基基团、芳基基团、烷氧基团、芳氧基团、烷基磺基团、芳基磺基团、氨基团、源自通用式[2]所表示的羧酸的基团、源自通用式[3]所表示的磺酸的基团、卤素原子、氢原子、羟基、氰基或硝基；R11表示氢原子、烷基基团、炔基基团或芳基基团，n表示0至3的整数，且R1至R6中至少有一个是具有作为取代基的基团的烷基基团，所述基团由通用式[101]表示]。
• CYANINE DYES
  申请人：Yue Stephen

  公开号：US20120052506A1

  公开（公告）日：2012-03-01

  The invention provides a novel class of cyanine dyes that are functionalized with sulfonic acid groups and a linker moiety that facilitates their conjugation to other species and substituent groups which increase the water-solubility, and optimize the optical properties of the dyes. Also provided are conjugates of the dyes, methods of using the dyes and their conjugates and kits including the dyes and their conjugates.

  本发明提供了一种新型的靛绿染料类，其具有磺酸基团和连接基团的官能化，并且这些连接基团有助于将它们与其他物种和取代基团共轭，并增加了染料的水溶性和优化了光学性质。同时还提供了这些染料的共轭物、使用这些染料及其共轭物的方法，以及包括这些染料及其共轭物的试剂盒。
• PYRAZOLE-BASED CYANINE DYE
  申请人：Date Mutsuhiro

  公开号：US20090069546A1

  公开（公告）日：2009-03-12

  Problem Provided is a novel cyanine dye derivative with a pyrazole skeleton and an indole skeleton, having high sensitivity performance in a shorter wavelength region as compared with a conventional optical system, and showing high water solubility. Solution The invention provides (1) a compound represented by the following general formula [50] and a salt thereof: [wherein R 1 to R 6 each independently represent a substituted or unsubstituted alkyl group which may have an amide bond; R 7 to R 10 each independently represent alkyl group, alkenyl group, alkynyl group, aryl group, alkoxy group, aryloxy group, alkylthio group, arylthio group, alkylsulfonyl group, arylsulfonyl group, carbamoyl group, sulfamoyl group, ureido group or amino group, those groups being able to have substituents; a group represented by the general formula [2]: —COOR 12 [2] (wherein R 12 represents hydrogen atom, C 1 to C 10 alkyl group, alkali metal atom, organic ammonium ion, ammonium ion or anion); a group represented by the general formula [3]: —SO 3 R 13 [3] (wherein R 13 represents hydrogen atom, alkali metal atom, organic ammonium ion, ammonium ion or anion), halogen atom, aromatic heterocyclic thio group, hydrogen atom, hydroxyl group, cyano group, formyl group, thiol group or nitro group; R 11 represents hydrogen atom, or alkyl group, alkenyl group, alkynyl group or aryl group, those groups being able to have substituents; and n represents an integer of from 0 to 3, provided that any of R 1 and R 2 , R 4 and R 5 , R 1 and R 6 , and R 2 and R 4 may form a bivalent group with a group selected from —O— group, —S— group, —COO— group and groups represented by the general formulae [52] to [54]: (wherein R 50 represents hydrogen atom, alkyl group, alkenyl group or aryl group, those groups being able to have substituents), and substituted or unsubstituted alkylene group; and in the case where said bivalent group is formed, at least one of R 1 to R 11 , along with the bivalent group formed by any of R 1 and R 2 , R 4 and R 5 , R 1 and R 6 , and R 2 and R 4 , has the group represented by the general formula [2], the group represented by the general formula [3], amino group, hydroxyl group, thiol group or formyl group; and in the case where said bivalent group is not formed, at least one of R 1 to R 11 has the group represented by the general formula [2], the group represented by the general formula [3], amino group, hydroxyl group, thiol group or formyl group]; (2) a labeled compound obtained by subjecting the above compound to direct or indirect binding to a substance to be labeled, and (3) a method for labeling a substance to be labeled, comprising subjecting the above compound to direct or indirect binding to the substance to be labeled.

  问题提供了一种具有吡唑骨架和吲哚骨架的新型靛烯染料衍生物，与传统光学系统相比，在更短的波长区域具有高灵敏度性能，并且具有高水溶性。 解决方案提供了(1)以下一般式[50]及其盐所代表的化合物：[其中R1到R6各自独立地代表取代或未取代的烷基，该烷基可能具有酰胺键；R7到R10各自独立地代表烷基、烯基、炔基、芳基、烷氧基、芳氧基、烷硫基、芳硫基、烷磺酰基、芳基磺酰基、氨基甲酰基、磺酰胺基、脲基或氨基，这些基团能够具有取代基；由以下一般式[2]所代表的基团：—COOR12[2]（其中R12代表氢原子、C1到C10烷基、碱金属离子、有机铵离子、铵离子或阴离子）；由以下一般式[3]所代表的基团：—SO3R13[3]（其中R13代表氢原子、碱金属离子、有机铵离子、铵离子或阴离子）、卤素原子、芳基杂环硫基、氢原子、羟基、氰基、甲酰基、硫醇基或硝基；R11代表氢原子、或烷基、烯基、炔基或芳基，这些基团能够具有取代基；n代表从0到3的整数，前提是R1和R2、R4和R5、R1和R6以及R2和R4中的任何一个可以与选择自—O—基团、—S—基团、—COO—基团和由以下一般式[52]至[54]所代表的基团之一（其中R50代表氢原子、烷基、烯基或芳基，这些基团能够具有取代基）、取代或未取代的烷基烯基，形成双价基团；在形成双价基团的情况下，R1到R11中至少有一个与由R1和R2、R4和R5、R1和R6以及R2和R4中的任何一个形成的双价基团一起，具有由以下一般式[2]和[3]所代表的基团、氨基、羟基、硫醇基或甲酰基；在未形成双价基团的情况下，R1到R11中至少有一个具有由以下一般式[2]和[3]所代表的基团、氨基、羟基、硫醇基或甲酰基]；(2)通过将上述化合物直接或间接结合到待标记物质上而获得的标记化合物，以及(3)用于标记待标记物质的方法，包括将上述化合物直接或间接地结合到待标记物质上。
• FUNCTIONALIZED CYANINE DYES (PEG)
  申请人：Shen Gene

  公开号：US20120058482A1

  公开（公告）日：2012-03-08

  The invention provides a novel class of cyanine dyes that are functionalized with a linker moiety that facilitates their conjugation to other species and substituent groups which increase the water-solubility, and optimize the optical properties of the dyes. Also provided are conjugates of the dyes, methods of using the dyes and their conjugates and kits including the dyes and their conjugates.

  本发明提供了一种新型的靛蓝染料类，它们被功能化了连接子基团，这有助于将它们与其他物种和取代基团共价结合，从而增加了水溶性并优化了染料的光学性能。同时，还提供了染料的共价物，使用这些染料及其共价物的方法以及包括这些染料及其共价物的试剂盒。
• Functionalized Cyanine Dyes (PEG)
  申请人：Pacific Biosciences of California, Inc.

  公开号：US20150344950A1

  公开（公告）日：2015-12-03

  The invention provides a novel class of cyanine dyes that are functionalized with a linker moiety that facilitates their conjugation to other species and substituent groups which increase the water-solubility, and optimize the optical properties of the dyes. Also provided are conjugates of the dyes, methods of using the dyes and their conjugates and kits including the dyes and their conjugates.

  本发明提供了一类新型的靛烷染料，其功能化了连接基团，便于其与其他物种和取代基团结合，并增加了水溶性和优化了染料的光学性能。同时提供了该染料的共轭物、使用该染料及其共轭物的方法以及包括该染料及其共轭物的试剂盒。