Benzenesulfonic acid, 5-[(2,4-dinitrophenyl)amino]-2-(phenylamino)-,monosodium salt

• 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: Benzenesulfonic acid, 5-[(2,4-dinitrophenyl)amino]-2-(phenylamino)-,monosodium salt
• 英文别名: sodium;2-anilino-5-(2,4-dinitroanilino)benzenesulfonate
• 化学式: C18H13N4NaO7S
• 分子量: 452.4
• InChiKey: KKBFCPLWFWQNFB-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  0.9
• 重原子数：
  31
• 可旋转键数：
  4
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  181
• 氢给体数：
  2
• 氢受体数：
  9

ADMET

毒理性

• 致癌性证据

评价：对于CI酸性橙3在人类中的致癌性，证据不足。在实验动物中，CI酸性橙3的致癌性证据有限。总体评价：CI酸性橙3的致癌性对人类来说无法分类（第3组）。

Evaluation: There is inadequate evidence in humans for the carcinogenicity of CI Acid Orange 3. There is limited evidence in experimental animals for the carcinogenicity of CI Acid Orange 3. Overall evaluation: CI Acid Orange 3 is not classifiable as to its carcinogenicity to humans (Group 3).

来源:Hazardous Substances Data Bank (HSDB)

毒理性

• 致癌物分类

国际癌症研究机构致癌物：CI 酸橙3

IARC Carcinogenic Agent:CI Acid Orange 3

来源:International Agency for Research on Cancer (IARC)

毒理性

• 致癌物分类

国际癌症研究机构（IARC）致癌物分类：第3组：无法归类其对人类致癌性

IARC Carcinogenic Classes:Group 3: Not classifiable as to its carcinogenicity to humans

来源:International Agency for Research on Cancer (IARC)

毒理性

• 致癌物分类

国际癌症研究机构专著：第57卷（1993年）：美发师和理发师的职业暴露及个人使用染发剂；一些染发剂、化妆品着色剂、工业染料和芳香胺

IARC Monographs:Volume 57: (1993) Occupational Exposures of Hairdressers and Barbers and Personal Use of Hair Colourants; Some Hair Dyes, Cosmetic Colourants, Industrial Dyestuffs and Aromatic Amines

来源:International Agency for Research on Cancer (IARC)

毒理性

• 非人类毒性摘录

50只雄性和50只雌性B6C3F1小鼠，年龄为八到九周，每周五天，连续103周通过灌胃方式给予0、125或250（雄性）或0、250或500（雌性）毫克/千克体重的CI酸性橙3（90%纯度，除水和丙酮外杂质小于1%），溶解在玉米油中。在112-113周龄时处死。高剂量小鼠的体重平均在74周后比对照组低5-11%。研究结束时存活情况为：雄性-对照组38/50只，低剂量组25/50只，高剂量组26/50只；雌性-对照组23/50只，低剂量组23/50只，高剂量组24/50只。每种性别的动物都出现了与治疗相关的肾毒性。雄性在100周后的存活率降低，这归因于肾毒性。没有显著增加任何肿瘤的发生率。在一只低剂量和三只高剂量的雌性中观察到尿路上皮增生。一只低剂量的雌性小鼠有尿路上皮癌。

Groups of 50 male and 50 female B6C3F1 mice, eight to nine weeks of age, were given 0, 125 or 250 (males) or 0, 250 or 500 (females) mg/kg bw CI Acid Orange 3 (90% pure, < 1% impurities other than water and acetone) by gavage in corn oil on five days per week for 103 weeks and were sacrificed at 112-113 weeks of age. Mean body weights of high-dose mice were 5-11% lower than those of vehicle controls after week 74. Survival at the end of the study was: males--control, 38/50; low-dose, 25/50; and high-dose, 26/50; females--control, 23/50; low-dose, 23/50; and high-dose, 24/50. Treatment-related nephrotoxicity occurred in animals of each sex. Survival of males was reduced after week 100; this was attributed to the nephrotoxicity. There was no significant increase in the incidence of any tumor. Epithelial hyperplasia of the urinary bladder was observed in one low-dose and three high-dose females. One low-dose female had a squamous-cell carcinoma of the urinary bladder.

来源:Hazardous Substances Data Bank (HSDB)

反应信息

• 作为产物：
  描述：

  4-氨基二苯胺-2-磺酸 、 1-氯-2,4-二硝基苯 生成 Benzenesulfonic acid, 5-[(2,4-dinitrophenyl)amino]-2-(phenylamino)-,monosodium salt
  参考文献：
  名称：

  SUSKA, VALDEMAR;RACEK, OTAKAR;VAGNER, MIROSLAV

  摘要：

  DOI：

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。
• (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。
• Colorants comprising cationic azacyanine dyes
  申请人：Javet Manuela

  公开号：US20070000071A1

  公开（公告）日：2007-01-04

  The present invention relates to agents comprising cationic azacyanine dyes of the formula (I) for coloring keratin fibers, such as, for example, wool, silk or furs and in particular human hair (where X1 is N—R1, O or S and X2 is N—R2, O or S), and to a method of coloring hair with varying degrees of damage.

  本发明涉及含有阳离子性氮杂花青染料的剂，其化学式为(I)，用于染色角蛋白纤维，例如羊毛、丝绸或毛皮，特别是人类头发（其中X1是N-R1、O或S，而X2是N-R2、O或S），以及用于染色具有不同损伤程度的头发的方法。