(3-硝基苯甲基)硫醇 | 77472-39-0

• 物质功能分类: 化学试剂 - 有机试剂 - 硫醇盐
• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: (3-硝基苯甲基)硫醇
• 中文别名: (3-硝基苄基)硫醇；(3-硝基苯基)甲硫醇；(3-硝基苯甲基)巯基烷
• 英文名称: (3-nitrobenzyl) mercaptan
• 英文别名: (3-nitrophenyl)methanethiol；(3-Nitrobenzyl)mercaptan
• CAS: 77472-39-0
• 化学式: C₇H₇NO₂S
• mdl: MFCD00024542
• 分子量: 169.204
• InChiKey: MNNASYKPIIJEJF-UHFFFAOYSA-N

物化性质

• 闪点：
  >180 °F

计算性质

• 辛醇/水分配系数(LogP)：
  2.2
• 重原子数：
  11
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.142
• 拓扑面积：
  46.8
• 氢给体数：
  1
• 氢受体数：
  3

安全信息

• 安全说明：
  S24/25
• WGK Germany：
  3
• 海关编码：
  2930909090

反应信息

• 作为反应物：
  描述：

  (3-硝基苯甲基)硫醇 在 dipotassium peroxodisulfate 、 tetrakis(pyridine)silver(II) peroxodisulfate 、 氧气 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 23.0 ℃ 、101.33 kPa 条件下， 以70%的产率得到间硝基苯甲醛
  参考文献：
  名称：

  可见光介导的银（II）配合物实现的苄基硫醇的氧化CS键裂解。

  摘要：

  使用单线态氧进行C–S键的氧化裂解反应具有挑战性，因为其性质不可控。我们已经开发了一种使用银（II）-配体配合物进行单线态氧介导的选择性CS键断裂反应的新方法。可见光诱导的银催化作用使苄基硫醇能够被控制地氧化裂解，从而提供羰基化合物，例如醛或酮，它们是重要的合成组分。

  DOI：

  10.1021/acs.orglett.0c01399
• 作为产物：
  描述：

  3-nitrobenzyl thiocyanate 在 盐酸 、 硫酸 作用下， 以 水 为溶剂， 反应 12.0h， 生成 (3-硝基苯甲基)硫醇
  参考文献：
  名称：

  Brembilla, Alain; Roizard, Denis; Schoenleber, Jacqueline, Canadian Journal of Chemistry, 1984, vol. 62, p. 2330 - 2336

  摘要：

  DOI：

文献信息

• MACROCYCLIC COMPOUNDS AND THEIR USE AS KINASE INHIBITORS
  申请人：Combs Andrew Paul

  公开号：US20090286778A1

  公开（公告）日：2009-11-19

  The present invention relates to macrocyclic compounds of Formula I: or pharmaceutically acceptable salts thereof or quaternary ammonium salts thereof wherein constituent members are provided hereinwith, as well as their compositions and methods of use, which are JAK/ALK inhibitors useful in the treatment of JAK/ALK-associated diseases including, for example, inflammatory and autoimmune disorders, as well as cancer.

  本发明涉及以下化学式I的大环化合物： 或其药用可接受盐或季铵盐，其中所述成员在此提供，并且它们的组成物和使用方法，这些JAK/ALK抑制剂在治疗JAK/ALK相关疾病中有用，例如炎症和自身免疫性疾病以及癌症。
• THERAPEUTIC COMPOUNDS
  申请人：REGENTS OF THE UNIVERSITY OF MINNESOTA

  公开号：US20160376238A1

  公开（公告）日：2016-12-29

  The invention provides compounds of formula (I): wherein, A, C, D, X, and Y have any of the values defined in the specification, and salts thereof. The compounds are SIRT2 inhibitors and are useful for treating SIRT2 associated conditions.

  这项发明提供了式（I）的化合物： 其中，A、C、D、X 和 Y 可以取规范中定义的任何值，以及它们的盐。这些化合物是SIRT2抑制剂，可用于治疗与SIRT2相关的疾病。
• The Fight against the Influenza A Virus H1N1: Synthesis, Molecular Modeling, and Biological Evaluation of Benzofurazan Derivatives as Viral RNA Polymerase Inhibitors
  作者：Mafalda Pagano、Daniele Castagnolo、Martina Bernardini、Anna Lucia Fallacara、Ilaria Laurenzana、Davide Deodato、Ulrich Kessler、Beatrice Pilger、Lilli Stergiou、Stephan Strunze、Cristina Tintori、Maurizio Botta

  DOI：10.1002/cmdc.201300378

  日期：2014.1

  The influenza RNA polymerase complex, which consists of the three subunits PA, PB1, and PB2, is a promising target for the development of new antiviral drugs. A large library of benzofurazan compounds was synthesized and assayed against influenza virus A/WSN/33 (H1N1). Most of the new derivatives were found to act by inhibiting the viral RNA polymerase complex through disruption of the complex formed

  由PA，PB1和PB2三个亚基组成的流感RNA聚合酶复合物是开发新抗病毒药物的有希望的目标。合成了庞大的苯并呋喃化合物文库，并针对流感病毒A / WSN / 33（H1N1）进行了分析。发现大多数新衍生物通过破坏亚基PA和PB1之间形成的复合物来抑制病毒RNA聚合酶复合物而发挥作用。还进行了对接研究，以阐明PA中PB1结合位点内苯并呋喃类的结合方式，并鉴定参与其作用机理的氨基酸。预测的结合姿势与生物学数据完全一致，为合理开发更有效的PA–PB1抑制剂奠定了基础。
• [EN] GLUCOCORTICOID RECEPTOR AGONIST AND IMMUNOCONJUGATES THEREOF<br/>[FR] AGONISTE DU RÉCEPTEUR DES GLUCOCORTICOÏDES ET IMMUNOCONJUGUÉS DE CELUI-CI
  申请人：ABBVIE INC

  公开号：WO2017210471A1

  公开（公告）日：2017-12-07

  Provided herein are glucocorticoid receptor agonist immunoconjugates, glucocorticoid receptor agonists, and methods of using the same, e.g., to treat autoimmune or inflammatory diseases.

  提供的是糖皮质激素受体激动剂免疫偶联物、糖皮质激素受体激动剂以及使用它们的方法，例如，用于治疗自身免疫性或炎症性疾病。
• (Bezimidazol-2-yl)-pyridinium compounds
  申请人：Hoffman-La Roche Inc.

  公开号：US04766133A1

  公开（公告）日：1988-08-23

  (Benzimidazol-2-yl)-pyridinium compounds of the formula ##STR1## wherein A is --SR.sup.9, --SO.sub.3.sup.- or --S--SO.sub.3.sup.- ; R.sup.1 and R.sup.3 each is hydrogen or (C.sub.1 -C.sub.7)-alkyl; R.sup.2 is hydrogen, (C.sub.1 -C.sub.7)-alkyl, (C.sub.1 -C.sub.7)-alkoxy or a negatively charged oxygen atom; R.sup.4 is hydrogen or a negative charge; R.sup.5, R.sup.6, R.sup.7 and R.sup.8 each is hydrogen, (C.sub.1 -C.sub.7)-alkyl, aryl, halogen, cyano, nitro, formyl, (C.sub.2 -C.sub.7)-alkanoyl, arylcarbonyl, carboxy, carboxy-(C.sub.1 -C.sub.7)-alkyl, (C.sub.1 -C.sub.7)-alkoxycarbonyl, aryloxycarbonyl, aryl-(C.sub.1 -C.sub.7)-alkoxycarbonyl, (C.sub.1 -C.sub.7)-alkoxycarbonyl-(C.sub.1 -C.sub.7)-alkyl, carbamoyl, mono- or di-(C.sub.1 -C.sub.7)-alkylcarbamoyl, pyrrolidinocarbonyl, piperidinocarbonyl, carbamoyl-(C.sub.1 -C.sub.7)-alkyl, mono- or di-(C.sub.1 -C.sub.7)-alkylcarbamoyl-(C.sub.1 -C.sub.7)-alkyl, pyrrolidinocarbonyl-(C.sub.1 -C.sub.7)-alkyl, piperdinocarbonyl-(C.sub.1 -C.sub.7)-alkyl, hydroxy, (C.sub.1 -C.sub.7)-alkoxy, (C.sub.2 -C.sub.7)-alkanoloxy, aryloxy, arylcarbonyloxy, (C.sub.1 -C.sub.7)-alkoxycarbonyloxy, aryl-(C.sub.1 -C.sub.7)-alkoxycarbonyloxy, aryloxycarbonyloxy, carbamoyloxy, mono- or di-(C.sub.1 -C.sub.7)-alkylcarbamoyloxy, pyrrolidinocarbonyloxy, piperidinocarbonyloxy, hydroxy-(C.sub.1 -C.sub.7)-alkyl, trifluoromethyl, di-(C.sub.1 -C.sub.7)-alkoxymethyl or (C.sub.2 -C.sub.3)-alkylenedioxymethyl or two of these substituents which are adjacent jointly and together with the carbon atoms to which they are attached are a 5-, 6- or 7-membered ring; and R.sup.9 is (C.sub.1 -C.sub.20)-alkyl, (C.sub.3 -C.sub.7)-cycloalkyl, (C.sub.3 -C.sub.7)-alkenylalkyl, (C.sub.3 -C.sub.7)-alkynylalkyl, substituted (C.sub.3 -C.sub.7)- alkenyl-alkyl, aryl, aryl-(C.sub.1 -C.sub.7)-alkyl, hydroxy- (C.sub.2 -C.sub.7)-alkyl, (C.sub.1 -C.sub.7)-alkoxy- (C.sub.2 -C.sub.7)-alkyl, (C.sub.1 -C.sub.7)-alkoxycarbonyl- (C.sub.1 -C.sub.7)-alkyl, carboxy-(C.sub.1 -C.sub.7)-alkyl, di-(C.sub.1 -C.sub.7)-alkoxycarbonyl-(C.sub.2 -C.sub.7)-alkyl, dicarboxy-(C.sub.2 -C.sub.7)-alkyl, carboxy-(C.sub.1 -C.sub.7)-alkylcarbamoyl-(C.sub.1 -C.sub.7)-alkyl, optionally N-substituted amino-(C.sub.2 -C.sub.7)-alkyl, optionally N-substituted amino-carboxy-(C.sub.2 -C.sub.7)-alkyl, optionally N-substituted amino-(C.sub.1 -C.sub.7)-alkoxycarbonyl-(C.sub.2 -C.sub.7)-alkyl, heteroaryl, heteroaryl-(C.sub.1 -C.sub.7)-alkyl or a residue derived from a cysteine-containing oligopeptide by elimination of the SH group; provided that when there is a net single positive charge there is an external anion, or a pharmaceutically acceptable acid addition salt thereof.

  苯并咪唑-2-基吡啶化合物的化学式为##STR1##其中A为--SR.sup.9，--SO.sub.3.sup.-或--S--SO.sub.3.sup.-；R.sup.1和R.sup.3分别为氢或(C.sub.1 -C.sub.7)-烷基；R.sup.2为氢，(C.sub.1 -C.sub.7)-烷基，(C.sub.1 -C.sub.7)-烷氧基或带负电荷的氧原子；R.sup.4为氢或带负电荷；R.sup.5，R.sup.6，R.sup.7和R.sup.8分别为氢，(C.sub.1 -C.sub.7)-烷基，芳基，卤素，氰基，硝基，甲酰基，(C.sub.2 -C.sub.7)-烷酰基，芳基羰基，羧基，羧基-(C.sub.1 -C.sub.7)-烷基，(C.sub.1 -C.sub.7)-烷氧羰基，芳氧羰基，芳基-(C.sub.1 -C.sub.7)-烷氧羰基，(C.sub.1 -C.sub.7)-烷氧羰基-(C.sub.1 -C.sub.7)-烷基，氨基甲酰基，单或双-(C.sub.1 -C.sub.7)-烷基氨基甲酰基，吡咯烷甲酰基，哌啶甲酰基，氨基甲酰基-(C.sub.1 -C.sub.7)-烷基，单或双-(C.sub.1 -C.sub.7)-烷基氨基甲酰基-(C.sub.1 -C.sub.7)-烷基，吡咯烷甲酰基-(C.sub.1 -C.sub.7)-烷基，哌啶甲酰基-(C.sub.1 -C.sub.7)-烷基，羟基，(C.sub.1 -C.sub.7)-烷氧基，(C.sub.2 -C.sub.7)-烷氧基，芳氧基，芳基羰氧基，(C.sub.1 -C.sub.7)-烷氧羰氧基，芳基-(C.sub.1 -C.sub.7)-烷氧羰氧基，芳氧羰氧基，氨基氧基，单或双-(C.sub.1 -C.sub.7)-烷基氨基氧基，吡咯烷甲酰氧基，哌啶甲酰氧基，羟基-(C.sub.1 -C.sub.7)-烷基，三氟甲基，双-(C.sub.1 -C.sub.7)-烷氧甲基或(C.sub.2 -C.sub.3)-烷二氧甲基或其中两个相邻的这些取代基与它们连接的碳原子一起形成5、6或7元环；R.sup.9为(C.sub.1 -C.sub.20)-烷基，(C.sub.3 -C.sub.7)-环烷基，(C.sub.3 -C.sub.7)-烯基烷基，(C.sub.3 -C.sub.7)-炔基烷基，取代的(C.sub.3 -C.sub.7)-烯基-烷基，芳基，芳基-(C.sub.1 -C.sub.7)-烷基，羟基-(C.sub.2 -C.sub.7)-烷基，(C.sub.1 -C.sub.7)-烷氧基-(C.sub.2 -C.sub.7)-烷基，(C.sub.1 -C.sub.7)-烷氧羰基-(C.sub.1 -C.sub.7)-烷基，羧基-(C.sub.1 -C.sub.7)-烷基，双-(C.sub.1 -C.sub.7)-烷氧羰基-(C.sub.2 -C.sub.7)-烷基，二羧基-(C.sub.2 -C.sub.7)-烷基，羧基-(C.sub.1 -C.sub.7)-烷基氨基甲酰基-(C.sub.1 -C.sub.7)-烷基，可选地N-取代氨基-(C.sub.2 -C.sub.7)-烷基，可选地N-取代氨基-羧基-(C.sub.2 -C.sub.7)-烷基，可选地N-取代氨基-(C.sub.1 -C.sub.7)-烷氧羰基-(C.sub.2 -C.sub.7)-烷基，杂环芳基，杂环芳基-(C.sub.1 -C.sub.7)-烷基或通过消除-SH基而得到的半胱氨酸寡肽的残基；但当存在净正电荷时，存在外部阴离子，或其药用可接受酸盐。