5-氟-2-甲氧基苯磺酰氯 | 67475-56-3

• 物质功能分类: 有机原料 - 烃类化合物及其衍生物 - 烃类磺化物
• 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: 5-氟-2-甲氧基苯磺酰氯
• 英文名称: 5-fluoro-2-methoxybenzenesulfonyl chloride
• 英文别名: 5-fluoro-2-methoxybenzene-1-sulfonyl chloride
• CAS: 67475-56-3
• 化学式: C₇H₆ClFO₃S
• mdl: MFCD03618459
• 分子量: 224.64
• InChiKey: LUEBMKPHZDSPFH-UHFFFAOYSA-N

物化性质

• 沸点：
  309.8±27.0 °C(Predicted)
• 密度：
  1.455±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2
• 重原子数：
  13
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.14
• 拓扑面积：
  51.8
• 氢给体数：
  0
• 氢受体数：
  4

安全信息

• 危险等级：
  IRRITANT
• 海关编码：
  2909309090
• 包装等级：
  III
• 危险类别：
  8
• 危险性防范说明：
  P280,P305+P351+P338,P310
• 危险品运输编号：
  3261
• 危险性描述：
  H314
• 储存条件：
  2-8℃

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 5-Fluoro-2-methoxybenzenesulfonyl chloride
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: 5-Fluoro-2-methoxybenzenesulfonyl chloride
CAS number: 67475-56-3

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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, refrigerated.
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: C7H6ClFO3S
Molecular weight: 224.6

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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, hydrogen chloride, hydrogen fluoride, 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：

  5-氟-2-甲氧基苯磺酰氯 在 三溴化硼 、 三乙胺 作用下， 以 二氯甲烷 为溶剂， 反应 8.0h， 生成 N-cyclopropyl-5-fluoro-2-hydroxybenzenesulfonamide
  参考文献：
  名称：

  构建特权二苯并[ b，f ] [1,4,5]奥沙西平5,5-二氧化物及其杂环等排物的新颖灵活策略

  摘要：

  仲邻羟基苯磺酰胺已作为一种双亲电子伙伴被研究出来，它是一种实用，简单，经济的二苯并[ b，f ] [1,4,5]氧杂氮杂卓-5,5-二氧化物及其杂环类似物的方法。用于药物设计的特权三环支架的未开发版本。该反应在常规加热条件下平稳且区域特异性地进行，并以良好至优异的产率递送目标化合物。该方法代表了二苯并[ b，f] [1,4,5] oxathiazepine-5,5-dioxide支架，可以根据取代方式使用新的化学空间。特别地，可以通过在环化反应中改变双亲电子芳族配偶的性质，方便地在三环框架内改变杂环。这已经通过合成三个迄今未描述的杂环三环支架得到了证明。如我们对一系列类似的成环过程所观察到的那样，环化反应是通过Smiles重排进行的。

  DOI：

  10.1016/j.tet.2016.10.008
• 作为产物：
  描述：

  对氟苯甲醚 在 氯磺酸 作用下， 以 二氯甲烷 为溶剂， 反应 3.0h， 以70%的产率得到5-氟-2-甲氧基苯磺酰氯
  参考文献：
  名称：

  构建特权二苯并[ b，f ] [1,4,5]奥沙西平5,5-二氧化物及其杂环等排物的新颖灵活策略

  摘要：

  仲邻羟基苯磺酰胺已作为一种双亲电子伙伴被研究出来，它是一种实用，简单，经济的二苯并[ b，f ] [1,4,5]氧杂氮杂卓-5,5-二氧化物及其杂环类似物的方法。用于药物设计的特权三环支架的未开发版本。该反应在常规加热条件下平稳且区域特异性地进行，并以良好至优异的产率递送目标化合物。该方法代表了二苯并[ b，f] [1,4,5] oxathiazepine-5,5-dioxide支架，可以根据取代方式使用新的化学空间。特别地，可以通过在环化反应中改变双亲电子芳族配偶的性质，方便地在三环框架内改变杂环。这已经通过合成三个迄今未描述的杂环三环支架得到了证明。如我们对一系列类似的成环过程所观察到的那样，环化反应是通过Smiles重排进行的。

  DOI：

  10.1016/j.tet.2016.10.008

文献信息

• Benzene Sulfonamide Thiazole and Oxazole Compounds
  申请人：Adams Jerry Leroy

  公开号：US20090298815A1

  公开（公告）日：2009-12-03

  The present invention provides thiazole sulfonamide and oxazole sulfonamide compounds, compositions containing the same, as well as processes for the preparation and methods for their use as pharmaceutical agents.

  本发明提供了噻唑磺胺和噁唑磺胺化合物，含有这些化合物的组合物，以及用作药物制剂的制备方法和使用方法。
• [EN] SULFONAMIDE COMPOUNDS HAVING TNAP INHIBITORY ACTIVITY<br/>[FR] COMPOSÉS DE SULFONAMIDE AYANT UNE ACTIVITÉ INHIBITRICE DE TNAP
  申请人：DAIICHI SANKYO CO LTD

  公开号：WO2018119444A1

  公开（公告）日：2018-06-28

  The present invention relates to a compound or a pharmacologically acceptable salt thereof having excellent tissue non-specific alkaline phosphatase inhibitory activity. The present invention provides a compound represented by the formula (I) or a pharmacologically acceptable salt thereof.

  本发明涉及一种具有优异的组织非特异性碱性磷酸酶抑制活性的化合物或其药理学上可接受的盐。本发明提供一种由式(I)表示的化合物或其药理学上可接受的盐。
• [EN] SULFONAMIDE COMPOUNDS AND USES AS TNAP INHIBITORS<br/>[FR] COMPOSÉS SULFONAMIDES ET LEURS UTILISATIONS EN TANT QU'INHIBITEURS DE TNAP
  申请人：SANFORD BURNHAM MED RES INST

  公开号：WO2013126608A1

  公开（公告）日：2013-08-29

  Described herein are compounds that modulate the activity of TNAP. In some embodiments, the compounds described herein inhibit TNAP. In certain embodiments, the compounds described herein are useful in the treatment of conditions associated with hyper- mineralization.

  本发明描述了调节TNAP活性的化合物。在某些实施例中，本发明描述的化合物抑制TNAP。在某些实施例中，本发明描述的化合物可用于治疗与过度矿化相关的病症。
• Design, synthesis and biological evaluation of indole-2-one derivatives as potent BRD4 inhibitors
  作者：Yu Xu、Xiu-Juan Zhang、Wen-Bo Li、Xing-Rong Wang、Shuai Wang、Xue-Peng Qiao、Shi-Wu Chen

  DOI：10.1016/j.ejmech.2020.112780

  日期：2020.12

  (BRD4) plays a crucial role in transcriptional regulation and is considered to be a viable drug target for cancer treatment. Herein, we designed and synthesized a series of indole-2-one derivatives through scaffold hopping drug design. Most of the compounds showed potent BRD4 inhibitory activities and anti-proliferation activities in cancer cell lines. Especially, compound 12j exhibited excellent BRD4

  Bromodomain蛋白4（BRD4）在转录调控中起着至关重要的作用，被认为是治疗癌症的可行药物靶标。在本文中，我们通过支架跳跃药物设计设计并合成了一系列吲哚-2-酮衍生物。大多数化合物在癌细胞系中显示出有效的BRD4抑制活性和抗增殖活性。特别是，化合物12j表现出出色的BRD4抑制活性（BD1 IC 50  = 19 nM，BD2 IC 50  = 28 nM）和IC 50的抗增殖能力在HT-29和HL-60细胞中，其分别为4.75μM和1.35μM的值。此外，对接研究表明，靠近KAc区和WPF架子的疏水口袋对化合物的活性至关重要。化合物12j可以阻止HT-29细胞进入G1期的细胞周期进程，并降低c-Myc的表达。此外，化合物12j表现出有利的口服药代动力学性质。所有结果表明，化合物12j是有效的BRD4抑制剂，仅具有治疗结肠癌的潜力。
• [EN] GCN2 MODULATOR COMPOUNDS<br/>[FR] COMPOSÉS MODULATEURS DE GCN2
  申请人：BLACK BELT TX LTD

  公开号：WO2021165346A1

  公开（公告）日：2021-08-26

  The disclosures herein relate to novel compounds of Formula (1): or a salt thereof, wherein X, Y, R1, R2, R3, R4 and R5 are defined herein, and their use in treating, preventing, ameliorating, controlling or reducing the risk of disorders associated with General Control Nondepressible 2 (GCN2).

  本公开涉及式（1）的新化合物或其盐，其中X、Y、R1、R2、R3、R4和R5如本文所定义，并其在治疗、预防、改善、控制或减少与广泛控制不可抑制2（GCN2）相关的疾病风险中的用途。