[9-(2-Carboxyphenyl)-6-(2-methylanilino)xanthen-3-ylidene]-(2-methyl-4-sulfophenyl)azanium

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并吡喃
• 英文名称: [9-(2-Carboxyphenyl)-6-(2-methylanilino)xanthen-3-ylidene]-(2-methyl-4-sulfophenyl)azanium
• 英文别名: 2-[3-(2-methylanilino)-6-(2-methyl-4-sulfoanilino)xanthen-10-ium-9-yl]benzoic acid
• 化学式: C34H27N2O6S+
• 分子量: 591.7
• InChiKey: OOOJBBUBZCLWDE-UHFFFAOYSA-O

计算性质

• 辛醇/水分配系数(LogP)：
  8.58
• 重原子数：
  43
• 可旋转键数：
  7
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.06
• 拓扑面积：
  125
• 氢给体数：
  4
• 氢受体数：
  7

文献信息

• Bridged diaminopyrazole compounds and dye compositions containing same
  申请人：——

  公开号：US20020170125A1

  公开（公告）日：2002-11-21

  The new diaminopyrazole compounds are bridged 4,5-diaminopyrazole compounds or salts thereof. These diaminopyrazole compounds have the formula (I): 1 wherein R1 represents hydrogen, a C 1 - to C 6 -alkyl, a C 1 - to C 4 -hydroxyalkyl, a C 1 - to C 4 -aminoalkyl, a C 1 - to C 8 -alkylamino, a di(C 1 - to C 8 -alkyl)amino, a C 1 - to C 4 -alkylamino-(C 1 - to C 4 -alkyl), a di(C 1 - to C 4 -alkylamino)-C 1 - to C 4 -alkyl, an aryl or a heteroaryl; R2 and R3 each represent hydrogen, a straight-chain or branched C 1 - to C 6 -alkyl, an aryl, a heteroaryl, a carboxylic acid, a carboxylic acid ester, an unsubstituted or substituted carboxylic acid amide, a hydroxy or a C 1 - to C 4 -hydroxyalkyl group, or R2 and R3 together represent a C 1 - to C 6 -alkylene group; Z represents a C 1 - to C 10 -alkyl diradical, optionally interrupted by a heteroatom, an aromatic or heteroaromatic diradical, optionally substituted with a hydroxy group, a C 1 - to C 6 -alkyl group and/or is subjected to a benzocondensation once or twice; or Z is —Ar(Alk) n —Ar—, wherein Ar represents an arylene group or a heteroarylene group, Alk represents a —CH 2 — group and n is 0 to 6; and x and y are 0 or 1.

  新的二氨基吡唑化合物是桥联的4,5-二氨基吡唑化合物或其盐。这些二氨基吡唑化合物的化学式为（I）：其中R1代表氢、C1至C6烷基、C1至C4羟基烷基、C1至C4氨基烷基、C1至C8烷基氨基、双（C1至C8烷基）氨基、C1至C4烷基氨基（C1至C4烷基）、双（C1至C4烷基氨基）-C1至C4烷基、芳基或杂芳基；R2和R3各自代表氢、直链或支链的C1至C6烷基、芳基、杂芳基、羧酸、羧酸酯、未取代或取代的羧酸酰胺、羟基或C1至C4羟基烷基，或者R2和R3一起代表C1至C6烷基烯基；Z代表C1至C10烷基二基团，可由杂原子中断，芳香或杂芳二基团，可取代一个羟基、一个C1至C6烷基团和/或经过一次或两次苯环缩合；或Z为—Ar(Alk)n—Ar—，其中Ar代表芳基团或杂芳基团，Alk代表—CH2—基团，n为0至6；x和y为0或1。
• Process for making 1,4-diamino-2-methoxymethylbenzene and salts thereof and compositions and methods for dyeing keratin fibers containing same
  申请人：——

  公开号：US20030041392A1

  公开（公告）日：2003-03-06

  A process is described for making 1,4-diamino-2-methoxymethylbenzene of formula (I), or a physiologically compatible salt of 1,4-diamino-2-methoxy-methylbenzene, of formula (I): 1 wherein n is a number from 0 to 2 and HX represents an inorganic or organic acid. The process includes reacting 2-methoxymethyl-4-nitrophenol with a halogenacetamide to form 2-(2-methoxymethyl-4-nitrophenoxy)acetamide; rearranging the 2-(2-methoxymethyl-4-nitrophenoxy)acetamide to form 2-methoxymethyl-4-nitroaniline and then catalytically hydrogenating the 2-methoxymethyl-4-nitroaniline and, when n=1 or 2, subsequently reacting with the inorganic or organic acid, to form the 1,4-diamino-2-methoxymethylbenzene of formula (I), or the salt if n=1 or 2. Compositions and methods of dyeing hair containing the 1,4-diamino-2-methoxymethylbenzene or its salt are also described.

  描述了一种制备1,4-二氨基-2-甲氧甲基苯的过程，或者制备1,4-二氨基-2-甲氧甲基苯的生理兼容盐的过程，其中n是从0到2的数字，HX代表无机或有机酸。该过程包括将2-甲氧甲基-4-硝基苯酚与卤代乙酰胺反应，形成2-(2-甲氧甲基-4-硝基苯氧基)乙酰胺；将2-(2-甲氧甲基-4-硝基苯氧基)乙酰胺重排，形成2-甲氧甲基-4-硝基苯胺，然后催化氢化2-甲氧甲基-4-硝基苯胺，并且当n=1或2时，随后与无机或有机酸反应，形成1,4-二氨基-2-甲氧甲基苯的化学式(I)，或者如果n=1或2，则形成盐。还描述了含有1,4-二氨基-2-甲氧甲基苯或其盐的染发剂的组合物和染发方法。
• Use of cationic azacyanine dyes for coloring keratin fibers
  申请人：Javet Manuela

  公开号：US20070022545A1

  公开（公告）日：2007-02-01

  The present invention relates to the use of cationic azacyanine dyes of the formula (Ia) or (Ib) for coloring keratin fibers, and to a method of coloring hair with various degrees of damage.

  本发明涉及使用带正电的氮杂菁染料的化学式(Ia)或(Ib)来染色角蛋白纤维，以及使用各种程度受损的头发染色的方法。
• Novel diaminopyrazole derivatives and dyes containing said compounds
  申请人：——

  公开号：US20030115684A1

  公开（公告）日：2003-06-26

  Diaminopyrazole derivatives of the general Formula (I) or their physiological tolerated, water-soluble salts with inorganic or organic acids, 1 and agents, containing these compounds, for the oxidative dyeing of fibers.

  通式（I）的二氨基吡唑衍生物或其生理耐受性、水溶性盐，包括这些化合物的无机或有机酸，以及用于纤维氧化染色的剂。
• (3,5-Diaminophenyl)(2,4-dihydroxyphenyl)methanone and the acid adducts thereof, method for their preparation and use of these compounds for dyeing fibers
  申请人：Goettel Otto

  公开号：US20070180629A1

  公开（公告）日：2007-08-09

  The object of the present invention are (3,5-diaminophenyl)(2,4-dihydroxyphenyl)metha-none and the acid adducts thereof of formula (I), with 0≦n≧2 and HX denoting an inor-ganic or organic acid, the colorant containing these compounds and a method for producing the compounds of formula (I).

  本发明的对象是公式（I）中的（3,5-二氨基苯基）（2,4-二羟基苯基）甲酮及其酸加合物，其中0≦n≧2，HX表示无机或有机酸，所述颜料含有这些化合物，并且本发明还提供了一种制备公式（I）化合物的方法。