1-[(甲基磺酰基)甲基]-4-硝基苯 | 61081-34-3

• 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: 1-[(甲基磺酰基)甲基]-4-硝基苯
• 英文名称: methyl 4-nitrobenzylsulfone
• 英文别名: 1-((methylsulfonyl)methyl)-4-nitrobenzene；1-((methanesulfonyl)methyl)-4-nitrobenzene；1-[(methylsulphonyl)methyl]-4-nitrobenzene；1-(Methanesulfonylmethyl)-4-nitrobenzene；1-(methylsulfonylmethyl)-4-nitrobenzene
• CAS: 61081-34-3
• 化学式: C₈H₉NO₄S
• mdl: MFCD27926301
• 分子量: 215.23
• InChiKey: XJQWZUJNHLGBQG-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.3
• 重原子数：
  14
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  88.3
• 氢给体数：
  0
• 氢受体数：
  4

安全信息

• 海关编码：
  2904909090

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 1-(Methanesulfonylmethyl)-4-nitrobenzene
Synonyms:

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Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.

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Section 3. Composition/information on ingredients.
Ingredient name: 1-(Methanesulfonylmethyl)-4-nitrobenzene
CAS number: 61081-34-3

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Section 4. First aid measures
Skin contact: Immediately wash skin with copious amounts of water for at least 15 minutes while removing
contaminated clothing and shoes. If irritation persists, seek medical attention.
Eye contact: Immediately wash skin with copious amounts of water for at least 15 minutes. Assure adequate
flushing of the eyes by separating the eyelids with fingers. If irritation persists, seek medical
attention.
Inhalation: Remove to fresh air. In severe cases or if symptoms persist, seek medical attention.
Ingestion: Wash out mouth with copious amounts of water for at least 15 minutes. Seek medical attention.

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Section 5. Fire fighting measures
In the event of a fire involving this material, alone or in combination with other materials, use dry
powder or carbon dioxide extinguishers. Protective clothing and self-contained breathing apparatus
should be worn.

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Section 6. Accidental release measures
Personal precautions: Wear suitable personal protective equipment which performs satisfactorily and meets local/state/national
standards.
Respiratory precaution: Wear approved mask/respirator
Hand precaution: Wear suitable gloves/gauntlets
Skin protection: Wear suitable protective clothing
Eye protection: Wear suitable eye protection
Methods for cleaning up: Mix with sand or similar inert absorbent material, sweep up and keep in a tightly closed container
for disposal. See section 12.
Environmental precautions: Do not allow material to enter drains or water courses.

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Section 7. Handling and storage
Handling: This product should be handled only by, or under the close supervision of, those properly qualified
in the handling and use of potentially hazardous chemicals, who should take into account the fire,
health and chemical hazard data given on this sheet.
Store in closed vessels.
Storage:

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Section 8. Exposure Controls / Personal protection
Engineering Controls: Use only in a chemical fume hood.
Personal protective equipment: Wear laboratory clothing, chemical-resistant gloves and safety goggles.
General hydiene measures: Wash thoroughly after handling. Wash contaminated clothing before reuse.

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Section 9. Physical and chemical properties
Appearance: Not specified
Boiling point: No data
No data
Melting point:
Flash point: No data
Density: No data
Molecular formula: C8H9NO4S
Molecular weight: 215.2

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Section 10. Stability and reactivity
Conditions to avoid: Heat, flames and sparks.
Materials to avoid: Oxidizing agents.
Possible hazardous combustion products: Carbon monoxide, nitrogen oxides, sulfur oxides.

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Section 11. Toxicological information
No data.

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Section 12. Ecological information
No data.

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Section 13. Disposal consideration
Arrange disposal as special waste, by licensed disposal company, in consultation with local waste
disposal authority, in accordance with national and regional regulations.

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Section 14. Transportation information
Non-harzardous for air and ground transportation.

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Section 15. Regulatory information
No chemicals in this material are subject to the reporting requirements of SARA Title III, Section
302, or have known CAS numbers that exceed the threshold reporting levels established by SARA
Title III, Section 313.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  1-[(甲基磺酰基)甲基]-4-硝基苯 在 potassium phosphate 、 tris-(dibenzylideneacetone)dipalladium(0) 、 N-碘代丁二酰亚胺 、 5%-palladium/activated carbon 、 氢气 、 十六烷基三甲基溴化铵 、 溶剂黄146 、 potassium hydroxide 、 1,3,5,7-四甲基-6-苯基-2,4,8-三氧杂-6-磷酰金刚烷 作用下， 以 四氢呋喃 、 1,4-二氧六环 、 甲醇 、 二氯甲烷 、 水 、 N,N-二甲基甲酰胺 为溶剂， 20.0~90.0 ℃ 、206.85 kPa 条件下， 反应 11.0h， 生成 4-{2-[(cyclopropylmethyl)amino]-5-[(methylsulfonyl)methyl]phenyl}-6-methyl-1,6-dihydro-7H-pyrrolo[2,3-c]pyridin-7-one
  参考文献：
  名称：

  发现和优化新型约束吡咯并吡啶酮BET家族抑制剂。

  摘要：

  已经开发了新的构象约束的BET溴结构域抑制剂。这些抑制剂在两个相似但截然不同的化学系列中进行了优化：6-甲基-1H-吡咯并[2,3-c]吡啶-7（6H）-ones（A）和1-甲基-1H-吡咯并[2 ，3-c]吡啶-7（6H）-1（B）。每个系列在结合和细胞分析中均表现出出色的活性，每个系列中的先导化合物在体内肿瘤异种移植模型中均显示出显着的功效。

  DOI：

  10.1016/j.bmcl.2018.04.020
• 作为产物：
  描述：

  -methyl-sulfid 在 间氯过氧苯甲酸 作用下， 以 二氯甲烷 为溶剂， 以63%的产率得到1-[(甲基磺酰基)甲基]-4-硝基苯
  参考文献：
  名称：

  Discovery of a novel and potent series of dianilinopyrimidineurea and urea isostere inhibitors of VEGFR2 tyrosine kinase

  摘要：

  A series of dianilinopyrimidineureas demonstrate potency as VEGFR2 kinase inhibitors. (c) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2005.05.096

文献信息

• [EN] NAMPT MODULATORS<br/>[FR] MODULATEURS DE NAMPT
  申请人：CYTOKINETICS INC

  公开号：WO2021159015A1

  公开（公告）日：2021-08-12

  Provided are compounds of Formula (II) or a pharmaceutically acceptable salt thereof, wherein R1, R2, R3, R4, R5, R6, and p are as defined herein. Also provided is a pharmaceutically acceptable composition comprising a compound of Formula (II), or a pharmaceutically acceptable salt thereof. Also provided are methods of using a compound of Formula (II), or a pharmaceutically acceptable salt thereof.

  提供了公式（II）的化合物或其药用可接受盐，其中R1、R2、R3、R4、R5、R6和p如本文所定义。还提供了包含公式（II）化合物或其药用可接受盐的药用可接受组合物。还提供了使用公式（II）化合物或其药用可接受盐的方法。
• INDOLYLALKYL DERIVATIVES OF PYRIMIDINYLPIPERAZINE AND METABOLITES THEREOF FOR TREATMENT OF ANXIETY, DEPRESSION, AND SEXUAL DYSFUNCTION
  申请人：KRAMER Stephen J.

  公开号：US20090281114A1

  公开（公告）日：2009-11-12

  The present invention relates to a method for alleviation, prevention, and treatment of anxiety, depression, and sexual dysfunction by administering certain indolylalkyl derivatives of pyrimidinylpiperazine or metabolites thereof. A preferred embodiment is of the following formula:

  本发明涉及通过给予某些吡咯啉基吡咯嗪的衍生物或其代谢物来缓解、预防和治疗焦虑、抑郁和性功能障碍的方法。一种首选实施例的化学式如下：
• BROMODOMAIN INHIBITORS
  申请人：ABBVIE INC.

  公开号：US20140162971A1

  公开（公告）日：2014-06-12

  The present invention provides for compounds of formula (I) wherein A 1 , A 2 , A 3 , A 4 , X 1 , X 2 , Y 1 , L 1 , G 1 , R x , and R y have any of the values defined thereof in the specification, and pharmaceutically acceptable salts thereof, that are useful as agents in the treatment of diseases and conditions, including inflammatory diseases, cancer, and AIDS. Also provided are pharmaceutical compositions comprising one or more compounds of formula (I).

  本发明提供了以下式(I)的化合物 其中A1，A2，A3，A4，X1，X2，Y1，L1，G1，Rx和Ry在规范中定义的任何值，并且其药学上可接受的盐，这些化合物可用作治疗疾病和病症的药剂，包括炎症性疾病、癌症和艾滋病的药剂。还提供了包含一个或多个式(I)化合物的药物组合物。
• Copper-Mediated Decarboxylative Sulfonylation of Arylacetic Acids with Sodium Sulfinates
  作者：Yinrong Wu、Jiewen Chen、Lu Li、Kangmei Wen、Xingang Yao、Jianxin Pang、Ting Wu、Xiaodong Tang

  DOI：10.1021/acs.orglett.0c02516

  日期：2020.9.18

  Herein, we present a copper-mediated decarboxylative sulfonylation of arylacetic acids with sodium sulfinates that provides viable access to sulfone compounds. This protocol features readily available feedstocks, simple operations, high regioselectivities, and moderate to good yields. The newly obtained products could be converted to other useful compounds. Importantly, the products and their derivatives

  在这里，我们介绍了铜磺酸与亚磺酸钠介导的芳基丙烯酸的脱羧磺酰化，提供了通向砜类化合物的可行途径。该方案的特点是易于获得的原料，操作简单，区域选择性高以及中等至良好的收率。新获得的产物可以转化为其他有用的化合物。重要的是，产物和它们的衍生物在体外表现出有效的抗肿瘤活性，这通过MTT测定法进行了测试。
• [EN] BROMODOMAIN INHIBITORS<br/>[FR] INHIBITEURS DE BROMODOMAINE
  申请人：ABBVIE INC

  公开号：WO2013097601A1

  公开（公告）日：2013-07-04

  The present invention provides for compounds of formula (I) wherein A1, A2, A3, A4, X1, X2, Y1, L1, G1, Rx, and Ry have any of the values defined thereof in the specification, and pharmaceutically acceptable salts thereof, that are useful as agents in the treatment of diseases and conditions, including inflammatory diseases, cancer, and AIDS. Also provided are pharmaceutical compositions comprising one or more compounds of formula (I).

  本发明提供了一种具有以下式（I）的化合物，其中A1、A2、A3、A4、X1、X2、Y1、L1、G1、Rx和Ry在规范中定义的任何值，以及其药学上可接受的盐，可用作治疗疾病和病症的药物，包括炎症性疾病、癌症和艾滋病的药剂。还提供了包含一种或多种式（I）化合物的药物组合物。