乙基4-(氯磺酰基)苯甲酸酯 | 10486-51-8

• 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: 乙基4-(氯磺酰基)苯甲酸酯
• 中文别名: 4-甲酸乙酯苯磺酰氯；4-氯磺酰基苯甲酸乙酯
• 英文名称: ethyl 4-(chlorosulfonyl)benzoate
• 英文别名: 4-chlorosulfonylbenzoic acid ethyl ester；4-ethoxycarbonylbenzenesulfonyl chloride；4-Chlorosulfonyl-benzoic acid ethyl ester；ethyl 4-chlorosulfonylbenzoate
• CAS: 10486-51-8
• 化学式: C₉H₉ClO₄S
• mdl: MFCD00121815
• 分子量: 248.687
• InChiKey: MRNJSMNKWNPSDN-UHFFFAOYSA-N

物化性质

• 沸点：
  346.0±25.0 °C(Predicted)
• 密度：
  1.377±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.8
• 重原子数：
  15
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.222
• 拓扑面积：
  68.8
• 氢给体数：
  0
• 氢受体数：
  4

安全信息

• 海关编码：
  2916399090
• 储存条件：
  2-8°C

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 4-Chlorosulfonyl-benzoic acid ethyl ester
Synonyms:

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Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.
H317: May cause an allergic skin reaction
P280: Wear protective gloves/protective clothing/eye protection/face protection

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Section 3. Composition/information on ingredients.
Ingredient name: 4-Chlorosulfonyl-benzoic acid ethyl ester
CAS number: 10486-51-8

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Section 4. First aid measures
Immediately wash skin with copious amounts of water for at least 15 minutes while removing
Skin contact:
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.
Storage: Store in closed vessels.

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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
Not specified
Appearance:
Boiling point: No data
Melting point: No data
Flash point: No data
Density: No data
Molecular formula: C9H9ClO4S
Molecular weight: 248.7

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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, 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：

  乙基4-(氯磺酰基)苯甲酸酯 在 吡啶 、 potassium phosphate 、 N-碘代丁二酰亚胺 、 palladium diacetate 、 potassium carbonate 、 溶剂黄146 、 sodium hydroxide 、 三环己基膦 作用下， 以 四氢呋喃 、 乙醇 、 水 、 N,N-二甲基甲酰胺 、 甲苯 为溶剂， 反应 11.75h， 生成 依利曲普
  参考文献：
  名称：

  Sulfonamide Compound

  摘要：

  本发明提供了具有TRPM8拮抗活性的新型磺胺类化合物，其作为药物是有用的。具体而言，本发明提供了式(I)的磺胺类化合物：其中环A为以下式(i)、(ii)或(ix)：R4为可选择地取代的烷基，X1和X2分别独立地为四唑基、四唑烯酮基、可选择地取代的三唑基、三唑烯酮基、噁二唑烯酮基、可选择地取代的烷酰氨基甲基或可选择地取代的烷基磺酰氨基甲基，或R4和X2在它们的末端与相邻的苯环一起结合形成吲哚啉基或苯并异噁唑啉基，其他符号与说明书中描述的相同，或其药学上可接受的盐。

  公开号：

  US20150307454A1
• 作为产物：
  描述：

  potassium 4-ethoxycarbonylbenzenesulfonate 在 三氯氧磷 作用下， 以 环丁砜 、 乙腈 为溶剂， 反应 3.0h， 生成 乙基4-(氯磺酰基)苯甲酸酯
  参考文献：
  名称：

  [EN] PHOTOINITIATORS HAVING TRIARYLSULFONIUM AND ARYLSULFINATE IONS
  [FR] PHOTO-INITIATEUR POSSEDANT DES IONS TRIARYLSULFONIUM ET ARYLSULFINATE

  摘要：

  提供了包括用于自由基聚合反应的光引发剂体系的组合物。更具体地，光引发剂包括芳基亚磺酸盐离子和三芳基砜离子。还提供了包括光引发剂的光聚合组合物的聚合方法。此外，还披露了三芳基砜芳基亚磺酸盐。

  公开号：

  WO2005034885A1
• 作为试剂：
  描述：

  乙基4-(氯磺酰基)苯甲酸酯 、 3-(4-amino-2-chloro-phenyl)-2-(2-chloro-pyridin-4-yl)-1,1,1-trifluoro-butan-2-ol 在 乙基4-(氯磺酰基)苯甲酸酯 、 乙腈 、 甲酸 作用下， 以 吡啶 为溶剂， 反应 0.5h， 以HPLC (C18-column, solvent gradient 20-98% CH3CN in 0.1% HCOOH[aq]) to give the title compound (18 mg) as a light yellow foam的产率得到4-{3-Chloro-4-[2-(2-chloro-pyridin-4-yl)-3,3,3-trifluoro-2-hydroxy-1-methyl-propyl]-phenylsulfamoyl}-benzoic acid ethyl ester
  参考文献：
  名称：

  Substituted benzene compounds as modulators of the glucocorticoid receptor

  摘要：

  本发明涉及I式化合物，其中R.sup.1a至R.sup.1e和R.sup.2至R.sup.5如描述和要求中所定义，并且其药学上可接受的盐。该化合物是糖皮质激素受体拮抗剂，可用于治疗和/或预防疾病，如糖尿病，血脂异常，肥胖症，高血压，心血管疾病，肾上腺失衡或抑郁症。

  公开号：

  US08138189B2

文献信息

• [EN] SULFONAMIDE COMPOUNDS HAVING TRPM8 ANTAGONISTIC ACTIVITY<br/>[FR] COMPOSÉS SULFONAMIDES AYANT UNE ACTIVITÉ D'ANTAGONISTE DE TRPM8
  申请人：MITSUBISHI TANABE PHARMA CORP

  公开号：WO2012124825A1

  公开（公告）日：2012-09-20

  Sulfonamide compounds having TRPM8 antagonistic activity are provided. A sulfonamide compound of formula (I) or a pharmaceutically acceptable salt thereof, or a prodrug thereof: (I) wherein Ring A is bicyclic aromatic heterocycle comprised of (a) pyridine is condensed with benzene; or (b) pyridine is condensed with monocyclic aromatic heterocycle, and Ring A binds to a sulfonylamino moiety on a carbon atom adjacent to a nitrogen atom of the pyridine ring constituting Ring A, Ring B is (a) monocyclic or bicyclic aromatic hydrocarbon; (b) monocyclic or bicyclic alicyclic hydrocarbon; (c) monocyclic or bicyclic aromatic heterocycle; or (d) monocyclic or bicyclic non-aromatic heterocycle, Ring C is (a) benzene; or (b) monocyclic aromatic heterocycle, and other symbols are the same as defined in the specification.

  提供具有TRPM8拮抗活性的磺胺类化合物。公式（I）的磺胺类化合物或其药学上可接受的盐，或其前药：（I）其中环A是由（a）吡啶与苯环融合；或（b）吡啶与单环芳香杂环融合而成的双环芳香杂环，环A与构成环A的吡啶环上的氮原子相邻的碳原子上的磺酰氨基团结合，环B是（a）单环或双环芳香烃；（b）单环或双环脂环烃；（c）单环或双环芳香杂环；或（d）单环或双环非芳香杂环，环C是（a）苯环；或（b）单环芳香杂环，其他符号与规范中定义的相同。
• Synthesis of <i>N</i>-arylsulfonamides <i>via</i> Fe-promoted reaction of sulfonyl halides with nitroarenes in an aqueous medium
  作者：Jun Jiang、Sheng Zeng、De Chen、Chaozhihui Cheng、Wei Deng、Jiannan Xiang

  DOI：10.1039/c8ob01172a

  日期：——

  A fascinating Fe-promoted protocol for the synthesis of N-arylsulfonamides has been developed. Starting from commercially available nitroarenes and sulfonyl chlorides, moderate to excellent yields of the corresponding N-arylsulfonamides can be obtained. In particular, Fe dust was the sole reductant in the transformation and it can be easily performed on a large scale.

  一种引人入胜的Fe促进的合成N-芳基磺酰胺的方案已经被开发出来。从商业上可得的硝基苯和磺酰氯出发，可以得到中等至极好的相应N-芳基磺酰胺的产率。特别是，Fe粉尘是转换中的唯一还原剂，且可以轻松地大规模进行。
• Selective remote C–H sulfonylation of aminoquinolines with arylsulfonyl chlorides via copper catalysis
  作者：Hong-Wen Liang、Kun Jiang、Wei Ding、Yi Yuan、Li Shuai、Ying-Chun Chen、Ye Wei

  DOI：10.1039/c5cc05527j

  日期：——

  Copper-catalysed remote C−H bond sulfonylation of aminoquinolines using commercially available and inexpensive arylsulfonyl chlorides as the sulfonylation reagents is described.

  铜催化的远程C−H键磺酰化反应利用商业可获得且廉价的芳基磺酰氯作为磺酰化试剂进行。
• THERAPEUTIC COMPOUNDS AND COMPOSITIONS
  申请人：Salituro Francesco G.

  公开号：US20100331307A1

  公开（公告）日：2010-12-30

  Compounds and compositions comprising compounds that modulate pyruvate kinase M2 (PKM2) are described herein. Also described herein are methods of using the compounds that modulate PKM2 in the treatment of cancer.

  本文描述了调节丙酮酸激酶M2（PKM2）的化合物和含有这些化合物的组合物。本文还描述了利用调节PKM2的化合物治疗癌症的方法。
• 苯并噻唑类化合物及医药用途
  申请人：中国药科大学

  公开号：CN111763201A

  公开（公告）日：2020-10-13

  本发明公开了一种苯并噻唑类化合物及其医药用途，具体涉及如式I所示的苯并噻唑类化合物及其医药用途，尤其涉及苯并噻唑类化合物作为USP7C端结构域调控剂在预防和治疗骨髓增生异常综合征及恶性肿瘤的药物中的用途。本发明式I所示苯并噻唑类化合物或其药学上可接受的盐或溶剂化物与USP7C端蛋白具有很强的结合力，并可以降低肿瘤细胞中DNMT1的蛋白水平，因而可应用在制备USP7调控剂，同时具有显著的抗肿瘤细胞增殖作用，可以用于制备预防或治疗骨髓增生异常综合征及恶性肿瘤的药物。