2-[1-甲基-3-(三氟甲基)吡唑-5-基]噻吩-5-磺酰氯 | 166964-31-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 噻吩类
• 中文名称: 2-[1-甲基-3-(三氟甲基)吡唑-5-基]噻吩-5-磺酰氯
• 中文别名: 5-ó1-甲基-5-(三氟甲基)-1H-吡唑-3-基]噻酚-2-磺酰氯；2-[1-甲基-5-(三氟甲基)吡唑-3-基]；2-[1-甲基-5-(三氟甲基)吡唑-3-基]-噻吩-5-磺酰氯
• 英文名称: 2-{3-[1-methyl-5-(trifluoromethyl)pyrazolyl]}thiophene-5-sulphonyl chloride
• 英文别名: 5-[1-methyl-5-(trifluoromethyl)-3-pyrazolyl]-2-thiophenesulfonyl chloride；5-(1-methyl-5-trifluoromethyl-1H-pyrazol-3-yl)-thiophene-2-sulfonyl chloride；5-[1-Methyl-5-(Trifluoromethyl)-1H-Pyrazol-3-Yl]Thiophene-2-Sulfonyl Chloride；5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-sulfonyl chloride
• CAS: 166964-31-4
• 化学式: C₉H₆ClF₃N₂O₂S₂
• 分子量: 330.739
• InChiKey: BWVNHXIGDZASCP-UHFFFAOYSA-N

物化性质

• 熔点：
  77-80°C
• 沸点：
  421.2±45.0 °C(Predicted)
• 密度：
  1.71±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.9
• 重原子数：
  19
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.22
• 拓扑面积：
  88.6
• 氢给体数：
  0
• 氢受体数：
  7

安全信息

• 危险等级：
  CORROSIVE
• 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：
  2934999090
• 危险品运输编号：
  UN 3261

SDS

Name:	5-[1-Methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]thiophene-2-sulfonyl Material Safety Data Sheet
Synonym:
CAS:	166964-31-4

Section 1 - Chemical Product MSDS Name:5-[1-Methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]thiophene-2-sulfonyl Material Safety Data Sheet
Synonym:

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
166964-31-4	5-[1-Methyl-5-(trifluoromethyl)-1H-pyr	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 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# 166964-31-4: 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: white
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 77 - 80 deg C
Autoignition Temperature: Not available.
Flash Point: Not available.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature: Not available.
Solubility in water:
Specific Gravity/Density:
Molecular Formula: C9H6ClF3N2O2S2
Molecular Weight: 331

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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:
Bases, amines, oxidizing agents, reducing agents.
Hazardous Decomposition Products:
Hydrogen chloride, chlorine, nitrogen oxides, carbon monoxide, oxides of sulfur, carbon dioxide, hydrogen fluoride gas, fluorine.
Hazardous Polymerization: Has not been reported.

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 166964-31-4 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
5-[1-Methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]thiophene-2-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, 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# 166964-31-4: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 166964-31-4 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 166964-31-4 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：

  2-[1-甲基-3-(三氟甲基)吡唑-5-基]噻吩-5-磺酰氯 、 L-缬氨酸 在 吡啶 、 碳酸氢钠 作用下， 以 甲醇 为溶剂， 反应 2.17h， 生成
  参考文献：
  名称：

  新型杂环磺酰胺作为HIV-1蛋白酶抑制剂的合成

  摘要：

  背景：HIV-1蛋白酶因其在HIV病毒复制中的重要作用而成为药物治疗的主要靶标。几种蛋白酶抑制剂（如洛匹那韦和替普那韦）被证明具有针对HIV病毒的有效抑制活性。由于HIV的高突变率，抗药性仍然是该病毒治疗中的主要问题，新蛋白酶抑制剂的设计和合成是新药开发研究中持续关注的领域。 方法：利用基于肽和基于非肽的蛋白酶抑制剂洛匹那韦和替普那韦的关键结构片段，我们探索设计一些新化合物。 结果：根据洛匹那韦和替普那韦的关键结构片段设计并合成了六种新的蛋白酶抑制剂。设计的新化合物包含杂环基团，例如噻吩，异恶唑和咪唑基团，最好的化合物表现出0.6 nm的蛋白酶抑制活性。 结论：我们通过结合有效的蛋白酶抑制剂洛匹那韦和替普那韦的结构片段，利用基于关键片段的方法制备了一些新型的杂环磺酰胺。这些新设计的化合物中的一些显示出良好的HIV-1蛋白酶抑制活性，这表明该方法可用于发现靶向HIV的新药物前导化合物。

  DOI：

  10.2174/1570178614666171010162204

文献信息

• Biphenylsulfonamides and derivatives thereof that modulate the activity of endothelin
  申请人：——

  公开号：US20020095041A1

  公开（公告）日：2002-07-18

  Biphenylsulfonamides and methods for modulating or altering the activity of the endothelin family of peptides are provided. In particular, bicyclic or tricyclic carbon or heterocyclic ring biphenylsulfonamides and methods using these sulfonamides for inhibiting the binding of an endothelin peptide to an endothelin receptor by contacting the receptor with the sulfonamide are provided. Methods for treating endothelin-mediated disorders by administering effective amounts of one or more of these sulfonamides or prodrugs thereof that inhibit or increase the activity of endothelin are also provided.

  提供了二苯基磺胺类化合物和调节或改变内皮素家族肽活性的方法。具体包括使用双环或三环碳或杂环环二苯基磺胺类化合物的方法，通过将该磺胺类化合物与内皮素受体接触来抑制内皮素肽与内皮素受体的结合。还提供了通过给予有效剂量的这些磺胺类化合物或其前药来治疗内皮素介导的疾病的方法，这些化合物能够抑制或增加内皮素的活性。
• Tyrosine alkoxyguanidines as integrin inhibitors
  申请人：3-Dimensional Pharmaceuticals, Inc.

  公开号：US06344484B1

  公开（公告）日：2002-02-05

  The present invention relates to novel tyrosine alkoxyguanidine compounds that are inhibitors of alpha V (&agr;v) integrins, for example &agr;v&bgr;3 and &agr;v&bgr;5 integrins, their pharmaceutically acceptable salts, and pharmaceutical compositions thereof. The compounds may be used in the treatment of pathological conditions mediated by &agr;v&bgr;3 and &agr;v&bgr;5 integrins, including conditions such as tumor growth, metastasis, restenosis, osteoporosis, inflammation, macular degeneration, diabetic retinopathy, and rheumatoid arthritis. The compounds have the general formula: where R1, R2, R3, R4, R5, R6, R7, R8, R9, R10, R11, m and n are defined herein.

  本发明涉及新颖的酪氨酸烷氧基胍化合物，它们是αV（αv）整联蛋白的抑制剂，例如αvβ3和αvβ5整联蛋白，其药用可接受的盐以及由此构成的药物组合物。这些化合物可用于治疗由αvβ3和αvβ5整联蛋白介导的病理状况，包括肿瘤生长、转移、再狭窄、骨质疏松症、炎症、黄斑变性、糖尿病视网膜病变和类风湿性关节炎。这些化合物具有以下通用公式： 其中R1、R2、R3、R4、R5、R6、R7、R8、R9、R10、R11、m和n在此文中定义。
• N-aryl thienyl-, furyl-, and pyrrolyl-sulfonamides and derivatives thereof that modulate the activity of endothelin
  申请人：Texas Biotechnology Corp.

  公开号：US06342610B2

  公开（公告）日：2002-01-29

  Thienyl-, furyl- and pyrrolyl-sulfonamides and methods for modulating or altering the activity of the endothelin family of peptides are provided. In particular, N-(isoxazolyl)thienylsulfonamides, N-(isoxazolyl)furylsulfonamides and N-(isoxazolyl)pyrrolylsulfonamides and methods using these sulfonamides for inhibiting the binding of an endothelin peptide to an endothelin receptor by contacting the receptor with the sulfonamide are provided. Methods for treating endothelin-mediated disorders by administering effective amounts of one or more of these sulfonamides or prodrugs thereof that inhibit or increase the activity of endothelin are also provided.

  提供了噻吩基、呋喃基和吡咯基磺酰胺以及用于调节或改变内皮素肽家族活性的方法。特别是，提供了N-(异恶唑基)噻吩磺酰胺、N-(异恶唑基)呋喃磺酰胺和N-(异恶唑基)吡咯磺酰胺以及使用这些磺酰胺通过将受体与磺酰胺接触来抑制内皮素肽与内皮素受体结合的方法。还提供了通过施用有效量的一个或多个这些磺酰胺或其前药来治疗内皮素介导的疾病的方法，这些磺酰胺或其前药抑制或增加内皮素的活性。
• COMPLEX AND STRUCTURALLY DIVERSE COMPOUNDS
  申请人：The Board of Trustees of the University of Illinois

  公开号：US20150274638A1

  公开（公告）日：2015-10-01

  The invention provides a novel, general, and facile strategy for the creation of small molecules with high structural and stereochemical complexity. Aspects of the methods include ring system distortion reactions that are systematically applied to rapidly convert readily available natural products to structurally complex compounds with diverse molecular architectures. Through evaluation of chemical properties including fraction of sp 3 carbons, ClogP, and the number of stereogenic centers, these compounds are shown to be significantly more complex and diverse than those in standard screening collections. This approach is demonstrated with natural products (gibberellic acid, adrenosterone, and quinine) from three different structural classes, and methods are described for the application of this strategy to any suitable natural product.

  这项发明提供了一种新颖、通用且简便的策略，用于创造具有高结构和立体化学复杂性的小分子。该方法的方面包括系统地应用于快速将易得的天然产物转化为具有多样分子结构的结构复杂化合物的环系统失真反应。通过评估化学性质，包括sp3碳的分数、ClogP和立体中心的数量，这些化合物被证明比标准筛选集合中的化合物显着更复杂和多样化。这种方法是通过来自三个不同结构类别的天然产物（赤霉酸、肾上腺酮和奎宁）来展示的，并描述了将该策略应用于任何合适的天然产物的方法。
• Sulfonamide lactam inhibitors of FXa and method
  申请人：——

  公开号：US20040186134A1

  公开（公告）日：2004-09-23

  Sulfonamide lactams of the following formula 1 wherein X, R 1 , R 2 , R 3 , R 4 , R 4a , R 5 , R 5a , R 6 , R 6a , R 7 and R 8 are as described herein, are provided which inhibitors of Factor Xa and are useful as anticoagulants in the treatment of cardiovascular diseases associated with thromboses.

  以下式子中的磺胺酰胺内酰胺，其中X、R1、R2、R3、R4、R4a、R5、R5a、R6、R6a、R7和R8如本文所述，被提供为因子Xa的抑制剂，并且在治疗与血栓相关的心血管疾病中作为抗凝剂是有用的。