2-氯-5-氯磺酰基苯甲酸 | 137-64-4

• 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: 2-氯-5-氯磺酰基苯甲酸
• 中文别名: 2-氯-5-(氯磺酰基)苯甲酸
• 英文名称: 2-chloro-5-(chlorosulfonyl)benzoic acid
• 英文别名: 2-chloro-5-chlorosulfonylbenzoic acid
• CAS: 137-64-4
• 化学式: C₇H₄Cl₂O₄S
• mdl: MFCD00024881
• 分子量: 255.078
• InChiKey: CLHNTBSDCJLCKV-UHFFFAOYSA-N

物化性质

• 熔点：
  146-148°C
• 沸点：
  402.0±30.0 °C(Predicted)
• 密度：
  1.694±0.06 g/cm3(Predicted)
• 溶解度：
  溶于DMSO、乙醚、甲醇

计算性质

• 辛醇/水分配系数(LogP)：
  2.2
• 重原子数：
  14
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  79.8
• 氢给体数：
  1
• 氢受体数：
  4

安全信息

• 海关编码：
  2916399090

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 2-Chloro-5-chlorosulfonyl-benzoic acid
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: 2-Chloro-5-chlorosulfonyl-benzoic acid
CAS number: 137-64-4

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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: C7H4Cl2O4S
Molecular weight: 255.1

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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：

  2-氯-5-氯磺酰基苯甲酸 在 ammonium hydroxide 、 硫酸 、 铜 作用下， 以 水 为溶剂， 生成 methyl 2-amino-5-(methylsulfamoyl)benzoate
  参考文献：
  名称：

  BE620741

  摘要：

  公开号：
• 作为产物：
  描述：

  2-氯苯甲酸 在 氯磺酸 作用下， 生成 2-氯-5-氯磺酰基苯甲酸
  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

• [EN] NOVEL BENZENESULFONAMIDES AS CALCIUM CHANNEL BLOCKERS<br/>[FR] NOUVEAUX BENZÈNESULFONAMIDES COMME BLOQUEURS DE CANAUX CALCIQUES
  申请人：ABBOTT LAB

  公开号：WO2010083264A1

  公开（公告）日：2010-07-22

  The present application relates to calcium channel inhibitors comprising compounds of formula (I), formula (II), formula (III), or formula (IV), wherein L1, R1, R2, R3, R4, R5, R6, R7 and Rc are as defined in the specification. The present application also relates to compositions comprising such compounds, and methods of treating conditions and disorders using such compounds and compositions.

  本申请涉及包括公式(I)、公式(II)、公式(III)或公式(IV)化合物的钙通道抑制剂，其中L1、R1、R2、R3、R4、R5、R6、R7和Rc如说明书中所定义。本申请还涉及包含此类化合物的组合物，以及使用此类化合物和组合物治疗状况和疾病的方法。
• Design, synthesis and molecular modelling of phenoxyacetohydrazide derivatives as Staphylococcus aureus MurD inhibitors
  作者：Srikanth Jupudi、Mohammed Afzal Azam、Ashish Wadhwani

  DOI：10.1007/s11696-020-01380-2

  日期：2021.3

  Gram-negative bacteria P. aeruginosa NCIM 2036 with MIC value of 64 µg/ml. Among three tested compounds, 4k exhibited highest inhibitory activity against S. aureus MurD enzyme with IC50 value of 35.80 µM. Further binding interactions of 4a-k with the modelled S. aureus MurD catalytic pocket residues is investigated with the extra-precision molecular docking and binding free energy calculation by MM-GBSA approach

  在本工作中，我们合成了一系列新的苯氧基乙酰肼功能化合物4a-k，并通过光谱数据对其进行了表征。在体外筛选合成的化合物的抗菌活性。化合物4a，4j和4k对金黄色葡萄球菌NCIM 5022表现出抑制活性，MIC值为64 µg / ml。这些化合物还对耐甲氧西林的金黄色葡萄球菌ATCC 43300表现出MIC为128 µg / ml。在所有测试的化合物中，化合物4c和4j分别显示出最高的抗枯草芽孢杆菌NCIM 2545和肺炎克雷伯氏菌的活性。NCIM2706。只有一种化合物（即4d）显示出对另一种革兰氏阴性细菌铜绿假单胞菌NCIM 2036的活性，MIC值为64 µg / ml。在三种测试化合物中，4k表现出对金黄色葡萄球菌MurD酶的最高抑制活性，IC 50值为35.80 µM。通过超精确分子对接和结合自由能的MM-GBSA计算，研究了4a-k与金黄色葡萄球菌MurD催化口袋残基的进一步结合相
• Synthesis and biological evaluation of novel <i>N</i>₁-phenylsulphonyl indole derivatives as potent and selective 5-HT₆R ligands for the treatment of cognitive disorders
  作者：Ramakrishna V. S. Nirogi、Thrinath Reddy Bandyala、Pamuletinarasimha Reddy Gangadasari、Mukkanti Khagga

  DOI：10.3109/14756366.2015.1103233

  日期：2016.11.1

  A series of 1-[3-(4-methyl piperazin-1-ylmethyl) phenylsulfonyl]-1H-indole and 1-[3-(4-ethyl piperazin-1-ylmethyl) phenylsulfonyl]-1H-indole derivatives were designed and synthesized as 5-HT6 receptor (5-HT6R) ligands. The lead compound 1-[4-methyl-3-(4-methyl piperazin-1-yl methyl) phenylsulfonyl]-1H-indole dihydrochloride (6b), in this series, has shown potent in vitro binding affinity, selectivity

  设计了一系列1- [3-（4-甲基哌嗪-1-基甲基）苯磺酰基] -1H-吲哚和1- [3-（4-乙基哌嗪-1-基甲基）苯基磺酰基] -1H-吲哚衍生物，合成为5-HT6受体（5-HT6R）配体。该系列的先导化合物1- [4-甲基-3-（4-甲基哌嗪-1-基甲基）苯磺酰基] -1H-吲哚二盐酸盐（6b）在体外显示出强大的结合亲和力，选择性，良好的药代动力学（PK）档案和认知动物模型中的活动。
• Sulfinic Acids and Related Compounds 23. Preparation of Sulfinic Acids by the Reaction of Sulfonyl Halides with Thiols
  作者：Chew Lee、Lamar Field

  DOI：10.1055/s-1990-26884

  日期：——

  The reaction of arene- and alkanesulfonyl halides with p-thiocresol in the presence of triethylamine at - 76°C gives triethylammonium sulfinates, which after acidification afford sulfinic acids of 95-100% purity in yields of 51-92% for 18 typical representatives. The synthesis succeeds in certain instances where conventional reduction with aqueous sodium sulfite fails and in other instances often is superior. The method is rapid, mild, selective, convenient, and general, although a few limitations are reported. Characterizations of the sulfinic acids are effected by titration with aqueous sodium nitrite, by IR and 1H-NMR spectra, by preparation of either a S-benzylthiuronium salt or a p-nitrobenzyl ester, and either by elemental analyses or comparison with reported melting points of the acids and derivatives as appropriate.

  在-76°C下，芳基和烷基磺酰氯与对硫甲酚在三乙胺存在下的反应，生成了三乙铵亚磺酸盐，酸化后得到纯度为95-100%的亚磺酸，对于18个典型代表物的产率为51-92%。在某些情况下，这种合成方法成功地替代了传统的硫酸钠水溶液还原法，并且在其他情况下通常更优。该方法快速、温和、选择性强、方便且具有通用性，尽管也报道了一些局限性。亚磺酸的表征是通过水合亚硝酸钠滴定、红外和氢核磁共振光谱、制备S-苄基硫脲盐或对硝基苄酯，以及元素分析或与报道的酸及其衍生物的熔点进行比较来实现的。
• Process for preparation of pyrazolo&lsqb;4,3-d&rsqb;pyrimidin-7-ones and intermediates thereof
  申请人：Pfizer Inc.

  公开号：US06207829B1

  公开（公告）日：2001-03-27

  A process is provided for the preparation of a compound of formulae (IA) (sidenafil) and (IB) comprising reacting a compound of formula (IIA) and (IIB) respectively in the presence of —OR, wherein R in the case of formation of compound (IA) is CH2CH3 and R in the case of formation of compound (IB) is CH2CH2CH3, where X is a leaving group:

  提供一种用于制备化合物（IA）（西地那非）和（IB）的方法，包括在存在—OR的情况下分别使化合物（IIA）和（IIB）反应，其中在形成化合物（IA）的情况下，R为CH2CH3，在形成化合物（IB）的情况下，R为CH2CH2CH3，其中X是一个离去基团。