1,3-苯并噻唑-6-磺酰氯 | 181124-40-3

• 物质功能分类: 化学试剂 - 有机试剂 - 磺酰卤化物
• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并噻唑类
• 中文名称: 1,3-苯并噻唑-6-磺酰氯
• 英文名称: 1,3-benzothiazole-6-sulfonyl chloride
• 英文别名: benzo[d]thiazole-6-sulfonyl chloride；6-benzothiazolesulfonyl chloride
• CAS: 181124-40-3
• 化学式: C₇H₄ClNO₂S₂
• mdl: MFCD03086100
• 分子量: 233.699
• InChiKey: XQOLJTWXFUSVOR-UHFFFAOYSA-N

物化性质

• 熔点：
  110-115°C
• 沸点：
  377.0±15.0 °C(Predicted)
• 密度：
  1.635±0.06 g/cm3(Predicted)
• 溶解度：
  溶于丙酮、氯仿、乙酸乙酯

计算性质

• 辛醇/水分配系数(LogP)：
  2
• 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：
  83.6
• 氢给体数：
  0
• 氢受体数：
  4

安全信息

• 危险品标志：
  C
• 安全说明：
  S26,S36/37/39,S45
• 危险类别码：
  R20/21/22,R34,R29
• 海关编码：
  2934999090
• 储存条件：
  2-8°C

SDS

Name:	1 3-Benzothiazole-6-sulfonyl chloride 90+% Material Safety Data Sheet
Synonym:
CAS:	181124-40-3

Section 1 - Chemical Product MSDS Name:1 3-Benzothiazole-6-sulfonyl chloride 90+% Material Safety Data Sheet
Synonym:

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
181124-40-3	1,3-Benzothiazole-6-sulfonyl chloride	90+%	unlisted

Hazard Symbols: C
Risk Phrases: 22 34

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Harmful if swallowed. 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.

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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 nitrogen.

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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# 181124-40-3: 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: 140.8 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: C7H4ClNO2S2
Molecular Weight: 233.7

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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, 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# 181124-40-3 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
1,3-Benzothiazole-6-sulfonyl chloride - 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 22 Harmful if swallowed.
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# 181124-40-3: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 181124-40-3 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 181124-40-3 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：

  1,3-苯并噻唑-6-磺酰氯 在 吡啶 、 bis-triphenylphosphine-palladium(II) chloride 、 copper(l) iodide 、 lithium hydroxide monohydrate 、 二乙胺 作用下， 以 四氢呋喃 、 水 、 N,N-二甲基甲酰胺 为溶剂， 反应 4.25h， 生成 拉尼兰诺
  参考文献：
  名称：

  Design, Synthesis, and Evaluation of a Novel Series of Indole Sulfonamide Peroxisome Proliferator Activated Receptor (PPAR) α/γ/δ Triple Activators: Discovery of Lanifibranor, a New Antifibrotic Clinical Candidate

  摘要：

  Here, we describe the identification and synthesis of novel indole sulfonamide derivatives that activate the three peroxisome proliferator activated receptor (PPAR) isoforms. Starting with a PPAR alpha activator, compound 4, identified during a high throughput screening (HTS) of our proprietary screening library, a systematic optimization led to the discovery of lanifibranor (IVA337) 5, a moderately potent and well balanced pan PPAR agonist with an excellent safety profile. In vitro and in vivo, compound 5 demonstrated strong activity in models that are relevant to nonalcoholic steatohepatitis (NASH) pathophysiology suggesting therapeutic potential for NASH patients.

  DOI：

  10.1021/acs.jmedchem.7b01285
• 作为产物：
  描述：

  1,3-苯并噻唑-6-磺酸 在 氯化亚砜 作用下， 以 N-甲基乙酰胺 、 1,1-二氯乙烷 为溶剂， 生成 1,3-苯并噻唑-6-磺酰氯
  参考文献：
  名称：

  Synthesis of benzo fused heterocyclic sulfonyl chlorides

  摘要：

  一种制备苯并融合杂环磺酰卤化物的过程，包括在水不相溶、非反应性溶剂存在下，将苯并融合杂环化合物与SO.sub.3复合物反应，反应温度约为0°C至75°C，在必要时降温至约-25°C至65°C，然后加入草酸卤化物。

  公开号：

  US06140505A1
• 作为试剂：
  描述：

  1,3-苯并噻唑-6-磺酰氯 、 methyl 6-(2-amino-5-chlorophenyl)hex-5-ynoate 在 1,3-苯并噻唑-6-磺酰氯 作用下， 以63的产率得到6-[5-chloro-2-[[(6-benzothiazolyl)sulfonyl]amino]phenyl]-5-hexynoic acid methyl ester
  参考文献：
  名称：

  Method of treating conditions involving PPAR-receptors with indole compounds

  摘要：

  本发明涉及一种符合以下式(I)的吲哚化合物，所述吲哚化合物的定义详见权利要求书，以及此类化合物的药学上可接受的加盐物、含有此类化合物的制药组合物、制备此类化合物的方法，以及它们作为药理活性物质的用途，特别是在治疗高甘油三酯血症、高脂血症、高胆固醇血症、糖尿病、内皮功能障碍、心血管疾病、炎症性疾病和神经退行性疾病方面的用途。

  公开号：

  US08436040B2

文献信息

• [EN] GLYCOLATE OXIDASE INHIBITORS FOR THE TREATMENT OF DISEASE<br/>[FR] INHIBITEURS DE GLYCOLATE OXYDASE POUR LE TRAITEMENT D'UNE MALADIE
  申请人：BIOMARIN PHARM INC

  公开号：WO2020257487A1

  公开（公告）日：2020-12-24

  Described herein are compounds, methods of making such compounds, pharmaceutical compositions and medicaments containing such compounds, and methods of using such compounds to treat or prevent diseases or disorders associated with a defect in glyoxylate metabolism, for example a disease or disorder associated with the enzyme glycolate oxidase (GO) or alterations in oxalate metabolism. Such diseases or disorders include, for example, disorders of glyoxylate metabolism, including primary hyperoxaluria, that are associated with production of excessive amounts of oxalate.

  本文描述了化合物、制备这种化合物的方法、含有这种化合物的药物组合物和药物，以及使用这种化合物治疗或预防与甘氧酸代谢缺陷相关的疾病或紊乱的方法，例如与甘氧酸氧化酶（GO）或草酸代谢变化相关的疾病或紊乱。这些疾病或紊乱包括与产生过多草酸相关的甘氧酸代谢紊乱，例如原发性高草酸尿症。
• 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。
• A Sulfonamide Sialoside Analogue for Targeting Siglec-8 and -F on Immune Cells
  作者：Corwin M. Nycholat、Shiteng Duan、Eva Knuplez、Charli Worth、Mila Elich、Anzhi Yao、Jeremy O’Sullivan、Ryan McBride、Yadong Wei、Steve M. Fernandes、Zhou Zhu、Ronald L. Schnaar、Bruce S. Bochner、James C. Paulson

  DOI：10.1021/jacs.9b05769

  日期：2019.9.11

  im-munoglobulin-like cell surface receptors have emerged as attractive targets for cell directed therapies due to their restricted expression on immune cells, endocytic properties and ability to modulate receptor signaling. Human Siglec-8, for instance has been identified as a therapeutic target for the treatment of eosinophil and mast cell disorders. A promising strategy to target Sig-lecs involves the

  Siglec 家族的唾液酸结合免疫球蛋白样细胞表面受体已成为细胞定向治疗的有吸引力的靶点，因为它们在免疫细胞上的表达受限、内吞特性和调节受体信号的能力。例如，人类 Siglec-8 已被确定为治疗嗜酸性粒细胞和肥大细胞疾病的治疗靶点。靶向 Sig-lecs 的一个有前景的策略涉及使用具有多价展示 Siglec 配体的脂质体纳米颗粒。这种方法的一个关键挑战是识别目标 Siglec 的高亲和力配体。在这里，我们报告了 Siglec-8 的高亲和力配体及其最接近的鼠功能直向同源物 Siglec-F 的开发，它能够将脂质体靶向表达 Siglec-8 或 -F 的细胞。筛选了 156 个合成的 9-N-磺酰基唾液酸类似物的聚糖微阵列库，以识别潜在的先导化合物。最佳配体，9-N-(2-萘基磺酰基)-Neu5Acα2-3-[6-O-磺基]-Galβ1-4GlcNAc(6'-O-磺基NSANeu5Ac)结
• Aryl sulfonyl piperidines
  申请人：Gillespie Paul

  公开号：US20060199816A1

  公开（公告）日：2006-09-07

  Provided herein are compounds of the formula (1): as well as pharmaceutically acceptable salts thereof, wherein the substituents are as those disclosed in the specification. These compounds, and the pharmaceutical compositions containing them, are useful for the treatment of diseases such as, for example, type II diabetes mellitus and metabolic syndrome.

  本文提供了以下式（1）的化合物： 以及其药学上可接受的盐，其中取代基如规范中所披露的那样。这些化合物及含有它们的药物组合物对于治疗诸如II型糖尿病和代谢综合征等疾病是有用的。
• Sulfonylalkanoylamino hydroxyethylamino sulfonamide retroviral protease
  申请人：G.D. Searle & Co.

  公开号：US05985870A1

  公开（公告）日：1999-11-16

  Selected sulfonylalkanoylamino hydroxyethylamine sulfonamide compounds are effective as retroviral protease inhibitors, and in particular as inhibitors of HIV protease. The present invention relates to such retroviral protease inhibitors and, more particularly, relates to selected novel compounds, composition and method for inhibiting retroviral proteases, such as human immunodeficiency virus (HIV) protease, prophylactically preventing retroviral infection or the spread of a retrovirus, and treatment of a retroviral infection.

  选定的磺胺烷酰胺羟乙基胺磺酰胺化合物作为逆转录病毒蛋白酶抑制剂具有有效性，特别是作为HIV蛋白酶的抑制剂。本发明涉及这种逆转录病毒蛋白酶抑制剂，更特别地涉及选定的新化合物、组合物和用于抑制逆转录病毒蛋白酶的方法，例如人类免疫缺陷病毒（HIV）蛋白酶，预防逆转录病毒感染或逆转录病毒的传播，以及治疗逆转录病毒感染。