3-(氯磺酰基)-4-甲氧基苯甲酸甲酯 | 192323-12-9

• 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-(氯磺酰基)-4-甲氧基苯甲酸甲酯
• 英文名称: methyl 3-(chlorosulfonyl)-4-methoxybenzoate
• 英文别名: methyl 3-chlorosulfonyl-4-methoxybenzoate
• CAS: 192323-12-9
• 化学式: C₉H₉ClO₅S
• mdl: MFCD03407355
• 分子量: 264.686
• InChiKey: FKAIQWMEWVOGDP-UHFFFAOYSA-N

物化性质

• 熔点：
  126 °C
• 沸点：
  394.0±32.0 °C(Predicted)
• 密度：
  1.407±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.8
• 重原子数：
  16
• 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：
  78
• 氢给体数：
  0
• 氢受体数：
  5

安全信息

• 危险品标志：
  C
• 安全说明：
  S26,S36/37/39,S45
• 危险类别码：
  R34
• 海关编码：
  2918990090

SDS

Name:	Methyl 3-(chlorosulfonyl)-4-methoxybenzoate 90+% Material Safety Data Sheet
Synonym:
CAS:	192323-12-9

Section 1 - Chemical Product MSDS Name:Methyl 3-(chlorosulfonyl)-4-methoxybenzoate 90+% Material Safety Data Sheet
Synonym:

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
192323-12-9	Methyl 3-(chlorosulfonyl)-4-methoxyben	90+%	unlisted

Hazard Symbols: C
Risk Phrases: 34

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Causes burns.Moisture sensitive.
Potential Health Effects
Eye:
Causes eye burns.
Skin:
Causes skin burns.
Ingestion:
Causes gastrointestinal tract burns.
Inhalation:
Causes chemical burns to the respiratory tract.
Chronic:
Not available.

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Section 4 - FIRST AID MEASURES
Eyes: Immediately flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid immediately.
Skin:
Get medical aid immediately. Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes.
Immediately flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes.
Ingestion:
Do not induce vomiting. Get medical aid immediately.
Inhalation:
Get medical aid immediately. Remove from exposure and move to fresh air immediately. If not breathing, give artificial respiration. If breathing is difficult, give oxygen.
Notes to Physician:
Treat symptomatically and supportively.

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Section 5 - FIRE FIGHTING MEASURES
General Information:
As in any fire, wear a self-contained breathing apparatus in pressure-demand, MSHA/NIOSH (approved or equivalent), and full protective gear.
Extinguishing Media:
Use foam, dry chemical, or carbon dioxide.

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Section 6 - ACCIDENTAL RELEASE MEASURES
General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Vacuum or sweep up material and place into a suitable disposal container.

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Section 7 - HANDLING and STORAGE
Handling:
Do not breathe dust, vapor, mist, or gas. Do not get in eyes, on skin, or on clothing. Use only in a chemical fume hood.
Storage:
Store in a cool, dry place. Store in a tightly closed container.
Corrosives area. Store under an inert atmosphere.

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Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
Engineering Controls:
Facilities storing or utilizing this material should be equipped with an eyewash facility and a safety shower. Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 192323-12-9: Personal Protective Equipment Eyes: Not available.
Skin:
Wear appropriate protective gloves to prevent skin exposure.
Clothing:
Wear appropriate protective clothing to prevent skin exposure.
Respirators:
Follow the OSHA respirator regulations found in 29 CFR 1910.134 or European Standard EN 149. Use a NIOSH/MSHA or European Standard EN 149 approved respirator if exposure limits are exceeded or if irritation or other symptoms are experienced.

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Section 9 - PHYSICAL AND CHEMICAL PROPERTIES

Physical State: Solid
Color: Not available.
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 125 - 128 deg C
Autoignition Temperature: Not available.
Flash Point: Not available.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density:
Molecular Formula: C9H9ClO5S
Molecular Weight: 264.68

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials, exposure to moist air or water.
Incompatibilities with Other Materials:
Strong oxidizing agents.
Hazardous Decomposition Products:
Hydrogen chloride, chlorine, carbon monoxide, oxides of sulfur, carbon dioxide.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 192323-12-9 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
Methyl 3-(chlorosulfonyl)-4-methoxybenzoate - Not listed by ACGIH, IARC, or NTP.

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Section 12 - ECOLOGICAL INFORMATION

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Section 13 - DISPOSAL CONSIDERATIONS
Dispose of in a manner consistent with federal, state, and local regulations.

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Section 14 - TRANSPORT INFORMATION

IATA
Shipping Name: CORROSIVE SOLID, ACIDIC, ORGANIC, N.O.S.*
Hazard Class: 8
UN Number: 3261
Packing Group: III
IMO
Shipping Name: CORROSIVE SOLID, ACIDIC, ORGANIC, N.O.S.
Hazard Class: 8
UN Number: 3261
Packing Group: III
RID/ADR
Shipping Name: CORROSIVE SOLID, ACIDIC, ORGANIC, N.O.S.
Hazard Class: 8
UN Number: 3261
Packing group: III

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Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: C
Risk Phrases:
R 34 Causes burns.
Safety Phrases:
S 26 In case of contact with eyes, rinse immediately
with plenty of water and seek medical advice.
S 36/37/39 Wear suitable protective clothing, gloves
and eye/face protection.
S 45 In case of accident or if you feel unwell, seek
medical advice immediately (show the label where
possible).
WGK (Water Danger/Protection)
CAS# 192323-12-9: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 192323-12-9 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 192323-12-9 is not listed on the TSCA inventory.
It is for research and development use only.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  3-(氯磺酰基)-4-甲氧基苯甲酸甲酯 在 吡啶 、 potassium phosphate 、 XPhos Pd G2 、 水 、 lithium hydroxide 作用下， 以 四氢呋喃 、 1,4-二氧六环 、 二氯甲烷 、 水 为溶剂， 反应 43.0h， 生成 3-(N-(3'-chloro-4-(trifluoromethyl)-[1,1'-biphenyl]-2-yl)sulfamoyl)-4-methoxybenzoic acid
  参考文献：
  名称：

  [EN] PHENYL-SULFAMOYL.BENZOYC ACIDS AS ERAP1 MODULATORS
  [FR] ACIDES PHÉNYLSULFAMOYLBENZOÏQUES EN TANT QUE MODULATEURS D'ERAP1

  摘要：

  本发明涉及一种具有式(I)的化合物，或其药学上可接受的盐或水合物，其中：基团X-Y为-NHSO2-或-SO2NH-；Z为单环芳基或杂环芳基，每个基团可选择地由一种或多种从烷基、环烷基、卤素、烷氧基、CN、卤代烷基和羟基中选择的取代基取代；R1为H或烷基；R2从COOH和四唑基团中选择；R3从H、C和烷基中选择；R4从H和卤素中选择；R5从H、烷基、卤代烷基、SO2-烷基、Cl、烷氧基、OH、CN、羟基烷基、烷基硫、杂环芳基、环烷基、杂环烷基和卤代烷氧基中选择；R6为H；R7从H、CN、卤代烷基、卤素、SO2-烷基、SO2NR12R13、杂环芳基、CONR10R11和烷基中选择，其中所述的杂环芳基可选择地由一种或多种从烷基、卤素、烷氧基、CN、卤代烷基和羟基中选择的取代基取代；R8从H、烷基、卤代烷基和卤素中选择；R9为H、烷基或卤素；R10和R11各自独立地为H或烷基；R12和R13各自独立地为H或烷基。本发明的进一步方面涉及这些化合物在免疫肿瘤学领域及相关应用中的用途。本发明的另一个方面涉及式(la)和(lb)的化合物。

  公开号：

  WO2020225569A1
• 作为产物：
  描述：

  4-甲氧基苯甲酸甲酯 在 氯磺酸 作用下， 以38 %的产率得到3-(氯磺酰基)-4-甲氧基苯甲酸甲酯
  参考文献：
  名称：

  间磺酰苯甲酰胺衍生物作为选择性丁酰胆碱酯酶抑制剂治疗阿尔茨海默病的发现、基于结构的修饰、体外、体内和计算机探索

  摘要：

  作为阿尔茨海默病（AD）的潜在治疗方法，丁酰胆碱酯酶（BChE）逐渐引起了全世界对阿尔茨海默病进展的兴趣。本研究使用基于药效团的虚拟筛选 (VS) 方法将Z32439948鉴定为新型 BChE 抑制剂。在分子对接和分子动力学的帮助下，揭示了重要的结合信息。具体来说，发现了一个子口袋，并对一系列新型化合物进行了结构指导设计。在体外评估衍生物的胆碱酯酶抑制作用和理化特性（BBB、log P和溶解度）。研究还涉及对接、分子动力学、酶动力学和表面等离子共振。该研究强调化合物27a ( h BChE IC 50 = 0.078 ± 0.03 μM) 和 ( R )- 37a ( h BChE IC 50 = 0.005 ± 0.001 μM) 是排名最高的 BChE 抑制剂。这些化合物表现出抗炎活性，并且对人神经母细胞瘤 (SH-SY5Y) 和小鼠小胶质细胞 (BV2) 细胞系没有明显的细胞毒性。最活跃的化合物在东莨菪碱和

  DOI：

  10.1021/acschemneuro.3c00737

文献信息

• Compositions for Treatment of Cystic Fibrosis and Other Chronic Diseases
  申请人：Vertex Pharmaceuticals Incorporated

  公开号：US20150231142A1

  公开（公告）日：2015-08-20

  The present invention relates to pharmaceutical compositions comprising an inhibitor of epithelial sodium channel activity in combination with at least one ABC Transporter modulator compound of Formula A, Formula B, Formula C, or Formula D. The invention also relates to pharmaceutical formulations thereof, and to methods of using such compositions in the treatment of CFTR mediated diseases, particularly cystic fibrosis using the pharmaceutical combination compositions.

  本发明涉及含有上皮钠通道活性抑制剂与至少一种ABC转运蛋白调节剂化合物（A式、B式、C式或D式）的药物组合物。该发明还涉及这些药物配方，以及使用这些组合物治疗CFTR介导的疾病，特别是囊性纤维化的方法。
• COMPOSITIONS FOR TREATMENT OF CYSTIC FIBROSIS AND OTHER CHRONIC DISEASES
  申请人：Van Goor Fredrick F.

  公开号：US20110098311A1

  公开（公告）日：2011-04-28

  The present invention relates to pharmaceutical compositions comprising an inhibitor of epithelial sodium channel activity in combination with at least one ABC Transporter modulator compound of Formula A, Formula B, Formula C, or Formula D. The invention also relates to pharmaceutical formulations thereof, and to methods of using such compositions in the treatment of CFTR mediated diseases, particularly cystic fibrosis using the pharmaceutical combination compositions.

  本发明涉及包含上皮钠通道活性抑制剂与至少一种ABC转运蛋白调节剂化合物（A式、B式、C式或D式）的药物组合物。该发明还涉及这些药物配方，以及使用这些组合物治疗CFTR介导的疾病，特别是囊性纤维化的方法。
• [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。
• [EN] COMPOUNDS<br/>[FR] COMPOSÉS
  申请人：CTXT PTY LTD

  公开号：WO2019243491A1

  公开（公告）日：2019-12-26

  A compound of formula (I), or a pharmaceutical salt thereof.

  式(I)的化合物，或其药用盐。
• Cathepsin C Inhibitors
  申请人：DENG Jianghe

  公开号：US20090264499A1

  公开（公告）日：2009-10-22

  A compound of formula (IA) or (IB) and their use in treating inflammatory diseases such as COPD.

  化合物的公式（IA）或（IB）及其在治疗炎症性疾病如COPD中的用途。