3-(5-甲基-1,3,4-恶二唑-2-基)苯磺酰氯 | 388088-81-1

• 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-(5-甲基-1,3,4-恶二唑-2-基)苯磺酰氯
• 中文别名: 3-(5-甲基-1,3,4-恶二唑-2-YL)苯磺酰氯
• 英文名称: 3-(5-methyl-1,3,4-oxadiazol-2-yl)benzene sulphonyl chloride
• 英文别名: 3-(5-methyl-[1,3,4]oxadiazol-2-yl)-benzenesulfonyl chloride；3-(5-methyl-1,3,4-oxadiazol-2-yl)benzenesulphonyl chloride；3-(5-methyl-1,3,4-oxadiazol-2-yl)benzenesulfonyl chloride
• CAS: 388088-81-1
• 化学式: C₉H₇ClN₂O₃S
• 分子量: 258.685
• InChiKey: IZKQGEKIDKCBSX-UHFFFAOYSA-N

物化性质

• 熔点：
  56 °C

计算性质

• 辛醇/水分配系数(LogP)：
  1.8
• 重原子数：
  16
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.11
• 拓扑面积：
  81.4
• 氢给体数：
  0
• 氢受体数：
  5

安全信息

• 危险品标志：
  C
• 危险类别码：
  R34
• 海关编码：
  2934999090

SDS

Name:	3-(5-Methyl-1 3 4-oxadiazol-2-yl)benzenesulfonyl chloride 97% Material Safety Data Sheet
Synonym:
CAS:	388088-81-1

Section 1 - Chemical Product MSDS Name:3-(5-Methyl-1 3 4-oxadiazol-2-yl)benzenesulfonyl chloride 97% Material Safety Data Sheet
Synonym:

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
388088-81-1	3-(5-Methyl-1,3,4-oxadiazol-2-yl)benze	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.

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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# 388088-81-1: 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: off-white - brown
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 56 - 59 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: C9H7ClN2O3S
Molecular Weight: 258.68

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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, 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# 388088-81-1 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
3-(5-Methyl-1,3,4-oxadiazol-2-yl)benzenesulfonyl 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 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# 388088-81-1: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 388088-81-1 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 388088-81-1 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-(5-甲基-1,3,4-恶二唑-2-基)苯磺酰氯 、 N,N-二甲基-对苯二胺 在 三乙胺 作用下， 以 乙腈 为溶剂， 反应 18.0h， 生成 N-[4-(dimethylamino)phenyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)benzene-sulphonamide
  参考文献：
  名称：

  Sulphonamide Derivatives

  摘要：

  该发明涉及式(I)的磺胺基衍生物， 其中 R C 是可选取代的含有一个或多个N原子的4-6元杂环环，或 R C 与其连接的苯环一起形成苯二氧杂基团，或 R C 是-NR 1 R 2 ， R A 是具有式的基团 R B 是氢或烷基。 该发明还涉及将式(I)的衍生物用作胶原受体整合素的抑制剂以及制备式(I)的磺胺基的方法。

  公开号：

  US20080255169A1

文献信息

• [EN] SULPHONAMIDE DERIVATIVES<br/>[FR] DERIVES SULFONAMIDES
  申请人：BIOTIE THERAPIES CORP

  公开号：WO2005090298A1

  公开（公告）日：2005-09-29

  The invention relates to sulphonamide derivatives of formula (I), where RC is optionally substituted 4-6-membered heterocyclic ring containing one or more N atoms, or RC forms together with the phenyl ring to which it is attached a benzodioxolyl group, or RC is -NR1R2, RA is a group having the formula (A), (B) or (C) RB is hydrogen or alkyl. The invention also relates to the use of derivatives of formula (I) as inhibitors for collagen receptor integrins and a process for preparing sulphonamides of formula (I).

  这项发明涉及式(I)的磺胺衍生物，其中RC是可选择取代的含有一个或多个N原子的4-6元杂环环，或者RC与其连接的苯环一起形成苯二氧杂环基团，或者RC是-NR1R2，RA是具有式(A)、(B)或(C)的基团，RB是氢或烷基。该发明还涉及将式(I)的衍生物用作胶原受体整合素的抑制剂以及制备式(I)的磺胺衍生物的方法。
• Structure–activity relationship studies of a novel series of anthrax lethal factor inhibitors
  作者：Sherida L. Johnson、Li-Hsing Chen、Elisa Barile、Aras Emdadi、Mojgan Sabet、Hongbin Yuan、Jun Wei、Donald Guiney、Maurizio Pellecchia

  DOI：10.1016/j.bmc.2009.03.040

  日期：2009.5

  We report on the identification of a novel small molecule inhibitor of anthrax lethal factor using a high-throughput screening approach. Guided by molecular docking studies, we carried out structure–activity relationship (SAR) studies and evaluated activity and selectivity of most promising compounds in in vitro enzyme inhibition assays and cellular assays. Selected compounds were further analyzed

  我们报告了使用高通量筛选方法鉴定炭疽致死因子的新型小分子抑制剂。在分子对接研究的指导下，我们进行了构效关系 (SAR) 研究，并在体外酶抑制试验和细胞试验中评估了最有希望的化合物的活性和选择性。对所选化合物的体外 ADME 特性进行了进一步分析，这使我们能够选择两种化合物进行进一步的初步体内功效研究。所提供的数据代表了进一步药理学和药物化学优化的基础，这些优化可能会产生新的抗炭疽疗法。
• [EN] QUINAZOLINONE DERIVATIVES AS ANTIVIRAL AGENTS<br/>[FR] DÉRIVÉS DE QUINAZOLINONE EN TANT QU'AGENTS ANTIVIRAUX
  申请人：GLAXOSMITHKLINE LLC

  公开号：WO2012087938A1

  公开（公告）日：2012-06-28

  Provided are compounds and pharmaceutically acceptable salts thereof, their pharmaceutical compositions, their methods of preparation, and their use for treating viral infections mediated by a member of the Flaviviridae family of viruses such as hepatitis C virus (HCV).

  提供了化合物及其药用盐，它们的药物组合物，它们的制备方法，以及它们用于治疗由黄病毒科（Flaviviridae）家族成员介导的病毒感染，如丙型肝炎病毒（HCV）的用途。
• Novel indazolone derivatives useful as 11b-HSD1 inhibitors
  申请人：Amrein Kurt

  公开号：US20060069269A1

  公开（公告）日：2006-03-30

  Compounds of formula (I) as well as pharmaceutically acceptable salts and esters thereof, wherein R 1 to R 7 have the significances given in the description and claims can be used in the form of pharmaceutical compositions.

  化合物的公式为（I），以及其药用盐和酯，其中R1到R7具有描述和索赔中给出的含义，可以用于制备药物组合物。
• N-SULFONYL THIAZOLYLPIPERAZINE DERIVATIVES AND RELATED N-SULFONYL HETEROCYCLIC DERIVATIVES FOR THE TREATMENT OF NEURO DEGENERATIVE DISEASES
  申请人：GRIFFIOEN Gerard

  公开号：US20100197703A1

  公开（公告）日：2010-08-05

  This invention provides thiazolylpiperazine derivatives, and N-sulfonyl heterocyclic derivatives including phenyl- and benzyl-thiazolylpiperidine derivatives, and pharmaceutically acceptable salts thereof, which are useful active ingredients for administration in a method for the treatment of an α-synucleopathy such as Parkinson's disease, diffuse Lewy body disease, traumatic brain injury, amyotrophic lateral sclerosis, Niemann-Pick disease, Hallervorden-Spatz syndrome, Down syndrome, neuroaxonal dystrophy, multiple system atrophy and Alzheimer's disease. This invention also provides methods for making such derivatives, and pharmaceutical compositions including such derivatives together with pharmaceutically acceptable excipients.

  该发明提供了噻唑基哌嗪衍生物，以及包括苯基和苄基噻唑基哌啶衍生物的N-磺酰杂环衍生物，以及其药学上可接受的盐，这些是用于治疗α-突触核蛋白病的有效活性成分，如帕金森病、弥漫性小体病、创伤性脑损伤、肌萎缩侧索硬化症、尼曼-匹克病、哈勒沃登-施帕茨综合征、唐氏综合征、神经轴突萎缩、多系统萎缩和阿尔茨海默病的治疗方法。该发明还提供了制备这些衍生物的方法，以及包括这些衍生物和药学上可接受的辅料的药物组合物。