styrene-4-sulfonic acid | 98-70-4

• 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: styrene-4-sulfonic acid
• 英文别名: 4-styrenesulfonic acid；p-styrenesulfonic acid；p-Styrolsulfonsaeure；styrene-4-sulphonic acid；4-ethenylbenzenesulfonic acid
• CAS: 98-70-4
• 化学式: C₈H₈O₃S
• 分子量: 184.216
• InChiKey: MAGFQRLKWCCTQJ-UHFFFAOYSA-N

物化性质

• 密度：
  1.333±0.06 g/cm3(Predicted)
• 物理描述：
  Solid
• 溶解度：
  2.59e-01 g/L

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：
  0.0
• 拓扑面积：
  62.8
• 氢给体数：
  1
• 氢受体数：
  3

ADMET

毒理性

• 药物性肝损伤

聚苯乙烯磺酸钠

Compound:Sodium polystyrene sulfonate

来源:Drug Induced Liver Injury Rank (DILIrank) Dataset

毒理性

• 药物性肝损伤

DILI 注释：无 DILI（药物性肝损伤）担忧

DILI Annotation:No-DILI-Concern

来源:Drug Induced Liver Injury Rank (DILIrank) Dataset

毒理性

• 药物性肝损伤

标签部分：没有匹配项

Label Section:No match

来源:Drug Induced Liver Injury Rank (DILIrank) Dataset

毒理性

• 药物性肝损伤

参考文献：M Chen, V Vijay, Q Shi, Z Liu, H Fang, W Tong. 用于研究药物诱导肝损伤的FDA批准药物标签，药物发现今天，16(15-16):697-703, 2011. PMID:21624500 DOI:10.1016/j.drudis.2011.05.007 M Chen, A Suzuki, S Thakkar, K Yu, C Hu, W Tong. DILIrank：按在人类中发展药物诱导肝损伤风险排名的最大参考药物清单。药物发现今天2016, 21(4): 648-653. PMID:26948801 DOI:10.1016/j.drudis.2016.02.015

References:M Chen, V Vijay, Q Shi, Z Liu, H Fang, W Tong. FDA-Approved Drug Labeling for the Study of Drug-Induced Liver Injury, Drug Discovery Today, 16(15-16):697-703, 2011. PMID:21624500 DOI:10.1016/j.drudis.2011.05.007 M Chen, A Suzuki, S Thakkar, K Yu, C Hu, W Tong. DILIrank: the largest reference drug list ranked by the risk for developing drug-induced liver injury in humans. Drug Discov Today 2016, 21(4): 648-653. PMID:26948801 DOI:10.1016/j.drudis.2016.02.015

来源:Drug Induced Liver Injury Rank (DILIrank) Dataset

毒理性

• 在妊娠和哺乳期间的影响

◉ 母乳喂养期间使用总结：由于聚苯乙烯磺酸钠不被口服吸收，因此在母亲服用后不太可能达到母乳中或对哺乳婴儿产生不利影响。不需要特别的预防措施。 已经将聚苯乙烯磺酸钠的悬浮液直接添加到母乳中，以降低乳汁中的钾浓度，供肾功能受损的婴儿使用。除了将平均钾含量降低65%外，母乳中的钙含量也减少了84%。无论是给予挤出的母乳、配方奶还是两者的组合，婴儿的平均血清钾水平从6.3降低到4.8 mEq/L，降低了24%。血清钙和肌酐也略有下降。婴儿没有出现临床上明显的副作用。向人工配方中添加大量聚苯乙烯磺酸钠也会降低钙、铜、锰、磷、硫和锌的浓度；而配方中的铁、钠和硫含量会增加。类似的改变可能也会发生在母乳中。 ◉ 对哺乳婴儿的影响：截至修订日期，没有找到相关的已发布信息。 ◉ 对泌乳和母乳的影响：截至修订日期，没有找到相关的已发布信息。

◉ Summary of Use during Lactation:Because sodium polystyrene sulfonate is not orally absorbed, it is unlikely to reach the breastmilk or adversely affect the breastfed infant after maternal administration. No special precautions are required. A suspension of sodium polystyrene sulfonate has been added directly to breastmilk to lower the potassium concentration of milk for use in infants with renal impairment. In addition to lowering average potassium content by 65%, the calcium content of breastmilk was reduced by 84%. Infants given either expressed breastmilk, formula or a combination of both had their average serum potassium levels decreased by 24% from 6.3 to 4.8 mEq/L. Serum calcium and creatinine also decreased slightly. The infants had no clinically noticeable side effects. Addition of large amounts of sodium polystyrene sulfonate to artificial formula also lowers the calcium, copper, manganese, phosphorus, sulfur and zinc concentrations; whereas the iron, sodium and sulfur content of formulas are increased. Similar changes might occur with breastmilk. ◉ Effects in Breastfed Infants:Relevant published information was not found as of the revision date. ◉ Effects on Lactation and Breastmilk:Relevant published information was not found as of the revision date.

来源:Drugs and Lactation Database (LactMed)

反应信息

• 作为反应物：
  描述：

  styrene-4-sulfonic acid 在 氯化亚砜 、 N,N-二甲基甲酰胺 作用下， 以 甲苯 为溶剂， 反应 15.0h， 生成 对-苯乙烯磺酰氯
  参考文献：
  名称：

  可回收的硅胶负载的Binam-脯氨酰胺作为有机催化剂，用于无对映选择性的溶剂内和分子间羟醛反应

  摘要：

  硅胶负载的比纳姆衍生的脯氨酰胺是使用常规磁力搅拌在无溶剂条件下直接进行分子内和分子间羟醛直接反应的有效有机催化剂。这些与苯甲酸组合的有机催化剂显示出与使用相关结构的有机催化剂在相似的均相反应条件下获得的结果相似的结果。对于分子间方法，羟醛产物是在室温下且仅使用2当量的酮获得的，具有高产率，区域，非对映和对映选择性。在这些反应条件下，醛之间的交叉羟醛反应也是可能的。回收的催化剂最多可重复使用九次，从而获得相似的结果。更有趣的是，

  DOI：

  10.1016/j.tet.2012.11.097
• 作为产物：
  描述：

  sodium p-styrenesulfonate 在 proton-exchange resin 作用下， 以 水 为溶剂， 生成 styrene-4-sulfonic acid
  参考文献：
  名称：

  Synthesis of high proton conducting nanoparticles by emulsion polymerization

  摘要：

  High ion-exchange capacity (IEC) sulfonated polystyrene nanoparticles were synthesized by an emulsion copolymerization of styrene, divinyl benzene and sulfonated styrene (SS). The effects of varying the counterion of the sulfonated styrene monomer, the SS concentration, the surfactant and the addition of a crosslinking agent on the ability to stabilize the emulsion nanoparticles to high IEC were studied. Water-insoluble nanoparticles, 20-160 nm in diameter, with IEC as high as 5.2 meq/g were achieved using sulfonated styrene with a quaternary alkyl ammonium cation, a non-ionic surfactant and a crosslinking agent in the emulsion formulation. That IEC corresponds to fully sulfonated crosslinked polystyrene. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.polymer.2010.11.055

文献信息

• Kinetics and Mechanism of Styrene Epoxidation by Chlorite: Role of Chlorine Dioxide
  作者：Jessica K. Leigh、Jonathan Rajput、David E. Richardson

  DOI：10.1021/ic500512e

  日期：2014.7.7

  An investigation of the kinetics and mechanism for epoxidation of styrene and para-substituted styrenes by chlorite at 25 °C in the pH range of 5–6 is described. The proposed mechanism in water and water/acetonitrile includes seven oxidation states of chlorine (−I, 0, I, II, III, IV, and V) to account for the observed kinetics and product distributions. The model provides an unusually detailed quantitative

  苯乙烯和对-二甲苯环氧化动力学及其机理的研究描述了在25°C下5-6的pH范围内由亚氯酸盐取代的苯乙烯。在水和水/乙腈中提议的机理包括氯的七个氧化态（-I，0，I，II，III，IV和V），以说明观察到的动力学和产物分布。该模型为氯物种和有机底物混合物中发生的复杂反应提供了异常详细的定量机制，尤其是在使用强氧化剂亚氯酸盐时。通过向反应混合物中加入二氧化氯来实现反应的动力学控制，从而消除了单独使用亚氯酸盐时观察到的大量诱导期。该环氧化剂被确定为二氧化氯，它是由亚氯酸盐与次氯酸反应连续形成的，次氯酸是由环氧化反应产生的ClO产生的。总体化学计量是两个竞争性链式反应的结果，其中反应性中间体ClO与二氧化氯或亚氯酸根离子反应，分别生成次氯酸和氯酸根或氯离子。在高亚氯酸根离子浓度下，HOCl与亚氯酸根反应可快速消除，从而最大程度地减少了HOCl与Cl之间的副反应2.以起始原料。动力学模型可准确预测环氧化合物的选择性（在最佳条件下>
• ENGINEERED CELLS AND AGENT COMPOSITIONS FOR THERAPEUTIC AGENT DELIVERY AND TREATMENTS USING SAME
  申请人：UNIVERSITY OF WASHINGTON

  公开号：US20200276318A1

  公开（公告）日：2020-09-03

  Provided herein are engineered cells and methods for engineering cells to deliver a therapeutic agent, e.g., a small molecule, peptide or other drug, to a cell or tissue to be treated.

  本文提供了经过工程改造的细胞以及用于工程改造细胞以传递治疗剂的方法，例如小分子、肽或其他药物，以传递到待治疗的细胞或组织。
• FORMULATIONS CONTAINING PYRIDAZINE COMPOUNDS
  申请人：Watterson D. Martin

  公开号：US20090325973A1

  公开（公告）日：2009-12-31

  The invention relates to chemical compounds, compositions and methods of making and using the same. In particular, the invention provides selected pyridazine compounds of the formula I are independently hydrogen, hydroxyl, alkyl, alkenyl, alkynyl, alkylene, alkenylene, alkoxy, alkenyloxy, cycloalkyl, cycloalkenyl, cycloalkynyl, cycloalkoxy, aryl, aryloxy, arylalkoxy, aroyl, heteroaryl, heterocyclic, acyl, acyloxy, amino, imino, azido, thiol, thioalkyl, thioalkoxy, thioaryl, nitro, cyano, halo, sulfate, sulfenyl, sulfinyl, sulfonyl, sulfonate, sulfoxide, silyl, silyloxy, silylalkyl, silylthio, ═O, ═S, phosphonate, ureido, carboxyl, carbonyl, carbamoyl, or carboxamide; and X is optionally substituted pyrimidinyl or pyridazinyl, an isomer, a pharmaceutically acceptable salt, or derivative thereof. The invention additional relates to compositions comprising the compounds, and methods of using the compounds and compositions for modulation of cellular pathways, for treatment or prevention of inflammatory diseases, for research, drug screening, and therapeutic applications.

  该发明涉及化合物、组合物的化学成分以及制备和使用这些化合物的方法。具体而言，该发明提供了符合以下式I的选择性吡啶并化合物： 其中独立地，R1和R2分别是氢、羟基、烷基、烯基、炔基、烷基烯基、烷基炔基、烷基烷基、烯基烷基、烷氧基、烯氧基、环烷基、环烯基、环炔基、环烷氧基、芳基、芳氧基、芳基烷氧基、芳酰基、杂环芳基、杂环、酰基、酰氧基、氨基、亚胺基、叠氮基、硫醇基、硫烷基、硫烷氧基、硫芳基、硝基、氰基、卤素基、硫酸基、硫醚基、亚硫醚基、磺酰基、磺酸盐基、亚砜基、硫代氧基、硅基、硅氧基、硅基烷基、硅基硫基、 ═O、 ═S、膦酸盐基、脲基、羧基、酰基、氨基甲酰基或羧酰胺基；X是可选地取代的嘧啶基或吡啶基，其异构体、药学上可接受的盐或衍生物。该发明还涉及包含这些化合物的组合物，以及利用这些化合物和组合物调节细胞通路、治疗或预防炎症性疾病、研究、药物筛选和治疗应用的方法。
• ALKALI-DEVELOPABLE PHOTOSENSITIVE RESIN COMPOSITION AND BETA-DIKETONE COMPOUND
  申请人：Yamada Takashi

  公开号：US20100129753A1

  公开（公告）日：2010-05-27

  An alkali developable photosensitive resin composition contains (J) a photopolymerizable unsaturated compound having a structure resulting from the addition reaction of (B) a compound having a β-diketone moiety or a compound having a β-ketoester group to the (meth)acryloyl group of (A) a compound having at least two (meth)acryloyl groups and a hydroxyl group and subsequent esterification of the hydroxyl group of the resulting addition product with (C) a polybasic acid anhydride. The compound having a β-diketone moiety is preferably a novel β-diketone compound represented by general formula (I): wherein R 1 is a C1-C20 alkyl group; R 2 represents R 11 , OR 11 , COR 11 , SR 11 , CONR 12 R 13 , or CN; R 11 , R 12 , and R 13 are each hydrogen, a C1-C20 alkyl group, etc.; a is 0 to 3; and b is 0 to 4.

  一种可由碱显影的光敏树脂组合物，含有（J）一种光聚合不饱和化合物，该化合物的结构是由（B）含β-二酮基团或含β-酮酯基团的化合物与（A）含至少两个(甲基)丙烯酰基团和一个羟基的化合物中的(甲基)丙烯酰基团发生加成反应，并随后将所得加成产物的羟基与（C）多元酸酐进行酯化反应得到的。含β-二酮基团的化合物最好是表示为通用公式（I）的一种新型β-二酮化合物：其中R1是C1-C20烷基团；R2代表R11、OR11、COR11、SR11、CONR12R13或CN；R11、R12和R13分别是氢、C1-C20烷基团等；a是0到3；b是0到4。
• Multivalent indole compounds and use thereof as phospholipase-A2 inhibitors
  申请人：Chang Han-Ting

  公开号：US20070135385A1

  公开（公告）日：2007-06-14

  Indole and indole-related compounds, compositions and methods are disclosed. The compounds of the invention are useful as phospholipase inhibitors. The compounds and compositions of the invention are useful for treatment of phospholipase-related conditions, such as insulin-related, weight-related and/or cholesterol-related conditions in an animal subject.

  吲哚和与吲哚相关的化合物、组合物以及方法被披露。发明中的这些化合物作为磷脂酶抑制剂非常有用。发明中的这些化合物和组合物用于治疗动物受试者中的磷脂酶相关状况，例如胰岛素相关、体重相关和/或胆固醇相关状况。