苯并[1,2,5]噻二唑-4-磺酰氯 | 73713-79-8

• 物质功能分类: 化学试剂 - 有机试剂 - 酰卤
• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并噻二唑类
• 中文名称: 苯并[1,2,5]噻二唑-4-磺酰氯
• 中文别名: 2,1,3-苯并噻二唑-4-磺酰氯；苯并[1，2，5]噻二唑-4-磺酰氯
• 英文名称: benzo(1,2,5)thiadiazole-4-sulfonyl chloride
• 英文别名: benzo[c][1,2,5]thiadiazole-4-sulfonyl chloride；2,1,3-benzothiadiazole-4-sulfonyl chloride；2,1,3-benzothiadiazole-4-sulphonyl chloride
• CAS: 73713-79-8
• 化学式: C₆H₃ClN₂O₂S₂
• mdl: MFCD00068049
• 分子量: 234.687
• InChiKey: CXAICGCTHOWKPP-UHFFFAOYSA-N

物化性质

• 熔点：
  148 °C
• 沸点：
  359.4±15.0 °C(Predicted)
• 密度：
  1.723±0.06 g/cm3(Predicted)
• 稳定性/保质期：
  远离氧化物和碱。

计算性质

• 辛醇/水分配系数(LogP)：
  1.8
• 重原子数：
  13
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  96.5
• 氢给体数：
  0
• 氢受体数：
  5

安全信息

• 危险等级：
  8
• 危险品标志：
  C
• 安全说明：
  S26,S36/37/39
• 危险类别码：
  R34
• RTECS号：
  DL0100000
• 海关编码：
  2934999090
• 包装等级：
  III
• 危险类别：
  8
• 危险品运输编号：
  3261
• 危险性防范说明：
  P280,P305+P351+P338,P310
• 危险性描述：
  H314
• 储存条件：
  存放在密封容器中，并放置在阴凉、干燥处。储存地点需上锁，钥匙应由技术专家及其助手保管。同时，储存地点要远离氧化剂。

SDS

Name:	2 1 3-Benzothiadiazole-4-sulfonyl chloride 97% Material Safety Data Sheet
Synonym:
CAS:	73713-79-8

Section 1 - Chemical Product MSDS Name:2 1 3-Benzothiadiazole-4-sulfonyl chloride 97% Material Safety Data Sheet
Synonym:

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
73713-79-8	2,1,3-Benzothiadiazole-4-sulfonyl chlo	97%	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. 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.

---

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# 73713-79-8: 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: pale yellow
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 147 - 150 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: C6H3ClN2O2S2
Molecular Weight: 235

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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, bases, alcohols, amines.
Hazardous Decomposition Products:
Hydrogen chloride, chlorine, nitrogen oxides, carbon monoxide, oxides of sulfur, carbon dioxide.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 73713-79-8: DL0100000 LD50/LC50:
Not available.
Carcinogenicity:
2,1,3-Benzothiadiazole-4-sulfonyl chloride - Not listed by ACGIH, IARC, or NTP.
Other:
See actual entry in RTECS for complete information.

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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, N.O.S.*
Hazard Class: 8
UN Number: 1759
Packing Group: III
IMO
Shipping Name: CORROSIVE SOLID, N.O.S.
Hazard Class: 8
UN Number: 1759
Packing Group: III
RID/ADR
Shipping Name: CORROSIVE SOLID, N.O.S.
Hazard Class: 8
UN Number: 1759
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# 73713-79-8: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 73713-79-8 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 73713-79-8 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：

  苯并[1,2,5]噻二唑-4-磺酰氯 在 sodium hydride 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 0.25h， 以11%的产率得到1-[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-5-methoxy-1H-indol-4-yl]-N,N-dimethylmethanamine
  参考文献：
  名称：

  WO2008/3703

  摘要：

  公开号：
• 作为产物：
  描述：

  2,1,3-苯并噻二唑 在 氯磺酸 作用下， 反应 6.0h， 以70%的产率得到苯并[1,2,5]噻二唑-4-磺酰氯
  参考文献：
  名称：

  新型 3-(杂环基磺酰基)丙酸及其酰胺衍生物的简便合成

  摘要：

  从相应的杂环化合物开始，以高收率和高纯度制备了大量新型 3-（杂环基磺酰基）丙酸及其酰胺衍生物。首先，氯磺酸盐是通过初始杂环与各种磺化剂和氯化剂反应生成的，然后将它们转化为亚磺酸钠。用丙烯酸处理亚磺酸盐可以顺利得到一系列磺酰丙酸盐，它们可用作制备大量相应甲酰胺衍生物的方便试剂。

  DOI：

  10.1055/s-2004-834888

文献信息

• [EN] THERAPEUTIC COMPOUNDS AND COMPOSITIONS<br/>[FR] COMPOSÉS ET COMPOSITIONS THÉRAPEUTIQUES
  申请人：AGIOS PHARMACEUTICALS INC

  公开号：WO2014139325A1

  公开（公告）日：2014-09-18

  Compounds of general formula (I) and compositions comprising compounds of general formula (I) that modulate pyruvate kinase are described herein. Also described herein are methods of using the compounds that modulate pyruvate kinase in the treatment of diseases.

  本文描述了一般式（I）化合物和包含调节丙酮酸激酶的一般式（I）化合物的组合物。本文还描述了利用调节丙酮酸激酶的这些化合物治疗疾病的方法。
• Sulfonamides having antiangiogenic and anticancer activity
  申请人：——

  公开号：US20040157836A1

  公开（公告）日：2004-08-12

  Compounds having methionine aminopeptidase-2 inhibitory (MetAP2) are described. Also described are pharmaceutical compositions comprising the compounds, methods of treatment using the compounds, methods of inhibiting angiogenesis, and methods of treating cancer.

  描述了具有蛋氨酸氨基肽酶-2抑制剂（MetAP2）的化合物。还描述了包括这些化合物的药物组合物、使用这些化合物的治疗方法、抑制血管生成的方法以及治疗癌症的方法。
• [EN] SULFONAMIDE SUBSTITUTED XANTHINE DERIVATIVES FOR USE AS PEPCK INHIBITORS<br/>[FR] DERIVES DE XANTHINE SUBSTITUES PAR DES SULFONAMIDES ET UTILES COMME INHIBITEURS DE PEPCK
  申请人：HOFFMANN LA ROCHE

  公开号：WO2004074288A1

  公开（公告）日：2004-09-02

  The present invention is concerned with sulfonamide substituted xanthine derivatives of formula (I) or a pharmaceutically acceptable salts or prodrugs thereof, wherein R1, R2 and R3 are as defined in the specification. Compounds of formula (I) and pharmaceutically acceptable salts or prodrugs thereof show activity as modulators of gluconeogenesis.

  本发明涉及式(I)的磺酰胺取代的黄嘌呤衍生物或其药用可接受的盐或前药，其中R1、R2和R3如说明书中所定义。式(I)的化合物及其药用可接受的盐或前药作为糖异生调节剂显示出活性。
• THERAPEUTIC COMPOUNDS AND COMPOSITIONS
  申请人：Cianchetta Giovanni

  公开号：US20140288081A1

  公开（公告）日：2014-09-25

  Compounds of general formula I: and compositions comprising compounds of general formula I that modulate pyruvate kinase are described herein. Also described herein are methods of using the compounds that modulate pyruvate kinase in the treatment of diseases.

  通式I的化合物： 以及包含调节丙酮酸激酶的通式I化合物的组合物在此处被描述。此外，在此处还描述了利用调节丙酮酸激酶的化合物治疗疾病的方法。
• Fragment Screening of Soluble Epoxide Hydrolase for Lead Generation-Structure-Based Hit Evaluation and Chemistry Exploration
  作者：Yafeng Xue、Thomas Olsson、Carina A Johansson、Linda Öster、Hans-Georg Beisel、Mattias Rohman、David Karis、Stefan Bäckström

  DOI：10.1002/cmdc.201500575

  日期：2016.3.4

  Soluble epoxide hydrolase (sEH) is involved in the regulation of many biological processes by metabolizing the key bioactive lipid mediator, epoxyeicosatrienoic acids. For the development of sEH inhibitors with improved physicochemical properties, we performed both a fragment screening and a high‐throughput screening aiming at an integrated hit evaluation and lead generation. Followed by a joint dose–response

  可溶性环氧化物水解酶（sEH）通过代谢关键的生物活性脂质介体环氧二十碳三烯酸参与许多生物过程的调节。为了开发具有改善的理化特性的sEH抑制剂，我们进行了片段筛选和高通量筛选，目的是综合评估命中率和潜在客户。随后进行联合剂量反应分析以确认命中，然后通过基于结构的命中分类方法将识别出的活性成分有效地分类为三个优先序列。两个不同的支架被确定为潜在的铅化学工作的易于处理的起点。oxoindoline系列在活性位点口袋的右侧通过与蛋白质的氢键结合。2-苯基苯并咪唑-4-磺酰胺系列在中央通道处具有明显的诱导契合，这以前没有报道。在令人鼓舞的初步结果的基础上，我们设想，如果找到一个可以将氧代吲哚啉系列的环己基官能度与2-苯基苯并咪唑-4-磺酰胺的三氟甲基部分合并的载体，则可以产生具有改善的性能的新先导系列系列。