(2E)-2-(1-甲基吡啶-2-亚基)乙酸甲酯 | 39998-21-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 中文名称: (2E)-2-(1-甲基吡啶-2-亚基)乙酸甲酯
• 英文名称: ((E)-1-methyl-1H-pyridin-2-ylidene)-acetic acid methyl ester
• 英文别名: Acetic acid, (1-methyl-2(1H)-pyridinylidene)-, methyl ester；methyl (2E)-2-(1-methylpyridin-2-ylidene)acetate
• CAS: 39998-21-5
• 化学式: C₉H₁₁NO₂
• 分子量: 165.192
• InChiKey: BRIRBMVQJSWOKR-BQYQJAHWSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.4
• 重原子数：
  12
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.22
• 拓扑面积：
  29.5
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  (2E)-2-(1-甲基吡啶-2-亚基)乙酸甲酯 、 4-苯基-3-丁炔-2-酮 以 氯仿 为溶剂， 生成 2-(5-acetyl-2-oxo-4-phenyl-2,3-dihydro-furan-3-yl)-1-methyl-pyridinium betaine
  参考文献：
  名称：

  杂环化合物的加成反应。第LXI部分。亲电子乙炔与共轭环烯胺的反应

  摘要：

  [1-烷基吡啶-4（1 H）-亚烷基]乙酸酯和相关化合物在环外双键处与亲电乙炔反应，通过简单的迈克尔加成，然后进行质子转移，生成1：1和1：1的加合物。用四氰基乙烯分离了相关产物，并且还分离了其中酯基已经丢失的化合物。甲基[1-烷基吡啶-2-2（1 H）-亚烷基]乙酸酯与丙酸甲酯，but-3-yn-2-one和4-phenylbut-3-yn-2-one产生类似的产物。

  DOI：

  10.1039/p19750000744

文献信息

• SPECIFIC MONOCATIONIC MONOCHROMOPHORIC COMPOUNDS OF HYDRAZONE TYPE COMPRISING A 2-, 4-PYRIDINIUM OR 2-, 4-QUINOLINIUM UNIT, SYNTHESIS THEREOF, DYE COMPOSITIONS CONTAINING THEM, AND METHOD FOR DYEING KERATIN FIBRES
  申请人：David Herve

  公开号：US20090300856A1

  公开（公告）日：2009-12-10

  One subject of the present invention is monocationic monochromophoric compounds of formula (I) and/or (II) below: in which: R 1 represents a hydrogen or an alkyl, phenyl, benzyl, alkylcarbonyl, alkylsulphonyl, aminosulphonyl or aminocarbonyl radical; R 5 represents an alkyl, phenyl or benzyl radical; R 2 and R 3 , represent a halogen or an alkyl, aryloxy, arylamino, hydroxyl, alkoxy, (poly)hydroxyalkoxy, alkoxycarbonyl, alkylcarbonyloxy, amino, alkylcarbonylamino, aminocarbonyl, ureido, aminosulphonyl, alkylthio, alkylsulphonylamino, cyano, trifluoromethyl, thio, alkylsulphinyl or alkylsulphonyl radical; R 4 represents a hydrogen or an alkyl, amino, alkylcarbonylamino, ureido, alkylsulphonylamino, hydroxycarbonyl, alkoxycarbonyl, cyano, phenyl or benzyl radical; R 6 and R 7 , represent a hydrogen or an alkyl, alkylcarbonyl, alkoxycarbonyl, alkoxyaryl, aminoaryl, aminocarbonyl or alkylsulphonyl radical; and n is between 0 and 4, n′ is between 0 and 4, the electroneutrality of the compounds of formulae (I) and (II) being ensured by one or more cosmetically acceptable anions An. Another subject of the invention is dyeing compositions comprising said compounds as direct dye, and also a method for dyeing keratin fibres using this composition and a multicompartment device. It finally relates to methods for synthesizing compounds of formula (I) and/or (II).

  本发明的一个主题是式（I）和/或（II）的单阳离子单色基化合物： 其中： R1代表氢或烷基，苯基，苄基，烷基羰基，烷基磺酰基，氨基磺酰基或氨基羰基基团; R5代表烷基，苯基或苄基基团; R2和R3代表卤素或烷基，芳氧基，芳基氨基，羟基，烷氧基，（多）羟基烷氧基，烷氧羰基，烷基羰酸酯基，氨基，烷基羰基氨基，氨基羰基，脲基，氨基磺酰基，烷基硫醇，烷基磺酰氨基，氰基，三氟甲基，硫基，烷基亚磺酰基或烷基磺酰基基团; R4代表氢或烷基，氨基，烷基羰基氨基，脲基，烷基磺酰氨基，羟基羧基，烷氧羰基，氰基，苯基或苄基基团; R6和R7代表氢或烷基，烷基羰基，烷氧羰基，烷氧基芳基，氨基芳基，氨基羰基或烷基磺酰基基团; n在0到4之间，n'在0到4之间，式（I）和（II）化合物的电中性由一个或多个化妆品可接受的阴离子An保证。 本发明的另一个主题是包含上述化合物作为直接染料的染料组合物，以及使用该组合物染色角蛋白纤维的方法和多室装置。最后，本发明还涉及合成式（I）和/或（II）化合物的方法。
• COMPOSES MONOCHROMOPHORIQUES MONOCATIONIQUES PARTICULIERS DE TYPE HYDRAZONE COMPRENANT UN MOTIF 2-, 4-PYRIDINIUM OU 2-, 4-QUINOLINIUM, LEUR SYNTHESE, COMPOSITIONS TINCTORIALES LES COMPRENANT, PROCEDE DE COLORATION DE FIBRES KERATINIQUES
  申请人：L'Oréal

  公开号：EP2010494B1

  公开（公告）日：2012-02-01
• US8012220B2
  申请人：——

  公开号：US8012220B2

  公开（公告）日：2011-09-06
• [EN] SPECIFIC MONOCATIONIC MONOCHROMOPHORIC COMPOUNDS OF HYDRAZONE TYPE COMPRISING A 2-, 4-PYRIDINIUM OR 2-, 4-QUINOLINIUM UNIT, SYNTHESIS THEREOF, DYE COMPOSITIONS CONTAINING THEM, AND METHOD FOR DYEING KERATIN FIBRES<br/>[FR] COMPOSES MONOCHROMOPHORIQUES MONOCATIONIQUES PARTICULIERS DE TYPE HYDRAZONE COMPRENANT UN MOTIF 2-, 4-PYRIDINIUM OU 2-, 4-QUINOLINIUM, LEUR SYNTHESE, COMPOSITIONS TINCTORIALES LES COMPRENANT, PROCEDE DE COLORATION DE FIBRES KERATINIQUES
  申请人：OREAL

  公开号：WO2007125238A1

  公开（公告）日：2007-11-08

  [EN] The present invention relates to monocationic monochromophoric compounds of formulae (I) and/or (II), in which R₁ is a hydrogen or an alkyl, phenyl, benzyl, alkylcarbonyl, alkylsulfonyl, aminosulfonyl or aminocarbonyl radical; R₅ is an alkyl, phenyl or benzyl; R₂ and R₃ are a halogen, or an alkyl, aryloxy, arylamino, hydroxyl, alkoxy, (poly)hydroxyalkoxy, alkoxycarbonyl, alkylcarbonyloxy, amino, alkylcarbonylamino, aminocarbonyl, ureido, aminosulfonyl, alkylthio, alkylsulfonylamino, cyano, trifluoromethyl, thio, alkylsulfinyl or alkylsulfonyl radical; R₄ is a hydrogen or an alkyl, amino, alkylcarbonylamino, ureido, alkylsulfonylamino, hydroxycarbonyl, alkoxycarbonyl, cyano, phenyl or benzyl radical; R₆ and R₇ are a hydrogen or an alkyl, alkylcarbonyl, alkoxycarbonyl, alkoxyaryl, aminoaryl, aminocarbonyl or alkylsulfonyl radical, n is between 0 and 4, and n' is between 0 and 4, wherein the electroneutrality of the compounds of formulae (I) and (II) is provided by one or more cosmetically acceptable anions An. It also relates to dye compositions containing said compounds as direct dye, and also to a method for dyeing keratin fibres using this composition and to a multicompartment device. Finally, it relates to methods for synthesizing the compounds of formulae (I) and/or (II).
  [FR] La présente invention a pour objet des composés monochromophoriques monocationiques de formules (I) et/ou (II) suivantes: Elle a de plus pour objet des compositions tinctoriales comprenant lesdits composés à titre de colorant direct, ainsi qu'un procédé de coloration de fibres kératiniques mettant en oeuvre cette composition et un dispositif à plusieurs compartiments. Elle concerne enfin des procédés de synthèse des composés de formule (I) et/ou (II).
• Addition reactions of heterocyclic compounds. Part LXI. Reactions of electrophilic acetylenes with conjugated cyclic enamines
  作者：R. Morrin Acheson、John Woollard

  DOI：10.1039/p19750000744

  日期：——

  [1-Alkylpyridin-4(1H)-ylidene] acetates and related compounds react at the exocyclic double bond with electrophilic acetylenes to give 1 : 1 and 1 : 2 adducts by simple Michael addition followed by proton shift. With tetracyanoethylene a related product was isolated and also a compound in which the ester group had been lost. Methyl [1-alkylpyridin-2(1H)-ylidene] acetates give analogous products with

  [1-烷基吡啶-4（1 H）-亚烷基]乙酸酯和相关化合物在环外双键处与亲电乙炔反应，通过简单的迈克尔加成，然后进行质子转移，生成1：1和1：1的加合物。用四氰基乙烯分离了相关产物，并且还分离了其中酯基已经丢失的化合物。甲基[1-烷基吡啶-2-2（1 H）-亚烷基]乙酸酯与丙酸甲酯，but-3-yn-2-one和4-phenylbut-3-yn-2-one产生类似的产物。

表征谱图