3,5-二甲基异唑-4-磺酰氯 | 80466-79-1

• 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 - 唑类
• 中文名称: 3,5-二甲基异唑-4-磺酰氯
• 中文别名: 3，5-二甲基异唑-4-磺酰氯；3,5-二甲基异噁唑-4-磺酰(基)氯
• 英文名称: isoxazole-4-sulfonyl chloride
• 英文别名: 3,5-Dimethylisoxazole-4-sulfonyl chloride；3,5-dimethyl-1,2-oxazole-4-sulfonyl chloride
• CAS: 80466-79-1
• 化学式: C₅H₆ClNO₃S
• mdl: MFCD00052554
• 分子量: 195.627
• InChiKey: GZLPFEYTAAXJCP-UHFFFAOYSA-N

物化性质

• 熔点：
  39-40°C
• 沸点：
  102-103 °C(Press: 14 Torr)
• 密度：
  1.452±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.2
• 重原子数：
  11
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.4
• 拓扑面积：
  68.6
• 氢给体数：
  0
• 氢受体数：
  4

安全信息

• 危险等级：
  8
• 危险品标志：
  C
• 危险类别码：
  R34
• 危险品运输编号：
  3261
• 海关编码：
  2934999090
• 包装等级：
  II
• 危险类别：
  8
• 安全说明：
  S26,S27,S36/37/39
• 危险性防范说明：
  P260,P280,P303+P361+P353,P301+P330+P331,P304+P340+P310,P305+P351+P338+P310
• 危险性描述：
  H314
• 储存条件：
  | 室温 |

SDS

Name:	3 5-Dimethylisoxazole-4-sulfonyl chloride 97% Material Safety Data Sheet
Synonym:
CAS:	80466-79-1

Section 1 - Chemical Product MSDS Name:3 5-Dimethylisoxazole-4-sulfonyl chloride 97% Material Safety Data Sheet
Synonym:

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
80466-79-1	3,5-Dimethylisoxazole-4-sulfonyl chlor	97%	unlisted

Hazard Symbols: C
Risk Phrases: 34

---

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.

---

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.

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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# 80466-79-1: 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: white
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 40 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: C5H6ClNO3S
Molecular Weight: 196

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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.
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# 80466-79-1 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
3,5-Dimethylisoxazole-4-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# 80466-79-1: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 80466-79-1 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 80466-79-1 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：

  3,5-二甲基异唑-4-磺酰氯 在 一水合肼 作用下， 以 乙醇 为溶剂， 反应 0.5h， 生成 3,5-dimethyl-N-(propan-2-ylideneamino)-1,2-oxazole-4-sulfonamide
  参考文献：
  名称：

  Cremlyn, Richard J.; Swinbourne, Fred J.; Yung, Kin-Man, Journal of Heterocyclic Chemistry, 1981, vol. 18, p. 997 - 1006

  摘要：

  DOI：
• 作为产物：
  描述：

  3,5-二甲基异唑 在 氯磺酸 作用下， 以65%的产率得到3,5-二甲基异唑-4-磺酰氯
  参考文献：
  名称：

  新型5取代的3-甲基异恶唑-4-磺酰胺的便捷合成

  摘要：

  从3,5-二甲基异恶唑开始，合成并表征了许多5-取代的3-甲基异恶唑的新型磺酰胺衍生物。关键步骤包括生成3,5-二甲基异恶唑-4-磺酰胺，然后使其与N-（二甲氧基甲基）-N，N-二甲基胺或各种芳族和杂芳族醛反应。结果，获得了一系列新的异恶唑杂环的芳基/杂芳基-和氨基乙烯基取代的衍生物。讨论了已开发方法的范围和局限性。

  DOI：

  10.1002/jhet.5570430320
• 作为试剂：
  描述：

  1H-咪唑[4,5-C]吡啶 在 potassium carbonate 、 3,5-二甲基异唑-4-磺酰氯 作用下， 以 乙腈 为溶剂， 反应 20.17h， 以57%的产率得到1-(3,5-dimethyl-isoxazole-4-sulphonyl)-1H-imidazo[4,5-c]pyridine
  参考文献：
  名称：

  Annulated azole derivatives useful as microbicidal agents

  摘要：

  该文提出了一种公式为R1，R2，A和G的新型融合唑类衍生物，以及它们的酸加盐和金属盐络合物，多种制备这些物质的方法以及它们作为农作物保护和材料保护中微生物杀菌剂的用途。

  公开号：

  US06387922B2

文献信息

• Convenient synthesis of spiroindolenines from tryptamine-derived isocyanides and organic azides by cobalt catalysis in pure water
  作者：Shuai Jiang、Wen-Bin Cao、Hai-Yan Li、Xiao-Ping Xu、Shun-Jun Ji

  DOI：10.1039/d1gc00270h

  日期：——

  A Co-catalyzed coupling of 3-(2-isocyanoethyl)indoles with organic azides in pure water for accessing spiroindolenine derivatives was developed. This strategy features mild reaction conditions, high atom-economy, excellent yields, wide substrate scopes, and broad functional group tolerance. The products were obtained simply by sequential operation involving extraction, concentration, precipitation

  建立了3-（2-异氰基乙基）吲哚与有机叠氮化物在纯水中的共催化偶联物，以得到螺环吲哚衍生物。该策略的特点是反应条件温和，原子经济性高，产率高，底物范围广，官能团耐受性强。只需通过包括萃取，浓缩，沉淀和过滤的顺序操作即可获得产品，而无需进行繁琐的柱色谱分离。更重要的是，水性催化体系可以循环至少十次而不降低催化活性。该策略提供了一种绿色高效的螺环吲哚衍生物的构建方法。
• IDO INHIBITORS
  申请人：BRISTOL-MYERS SQUIBB COMPANY

  公开号：US20160289171A1

  公开（公告）日：2016-10-06

  There are disclosed compounds that modulate or inhibit the enzymatic activity of indoleamine 2,3-dioxygenase (IDO), pharmaceutical compositions containing said compounds and methods of treating proliferative disorders, such as cancer, viral infections and/or inflammatory disorders utilizing the compounds of the invention.

  已披露的化合物可调节或抑制吲哌酮胺2,3-二氧化酶（IDO）的酶活性，含有该化合物的药物组合物以及利用本发明的化合物治疗增殖性疾病，如癌症、病毒感染和/或炎症性疾病的方法。
• MACROCYCLIC COMPOUNDS AND THEIR USE AS KINASE INHIBITORS
  申请人：Combs Andrew Paul

  公开号：US20090286778A1

  公开（公告）日：2009-11-19

  The present invention relates to macrocyclic compounds of Formula I: or pharmaceutically acceptable salts thereof or quaternary ammonium salts thereof wherein constituent members are provided hereinwith, as well as their compositions and methods of use, which are JAK/ALK inhibitors useful in the treatment of JAK/ALK-associated diseases including, for example, inflammatory and autoimmune disorders, as well as cancer.

  本发明涉及以下化学式I的大环化合物： 或其药用可接受盐或季铵盐，其中所述成员在此提供，并且它们的组成物和使用方法，这些JAK/ALK抑制剂在治疗JAK/ALK相关疾病中有用，例如炎症和自身免疫性疾病以及癌症。
• [EN] NITROGEN RING CONTAINING COMPOUNDS FOR TREATMENT OF INFLAMMATORY DISORDERS<br/>[FR] COMPOSÉS CONTENANT UN CYCLE AZOTÉ POUR LE TRAITEMENT DE TROUBLES INFLAMMATOIRES
  申请人：WEINGARTEN M DAVID

  公开号：WO2012135669A1

  公开（公告）日：2012-10-04

  The invention provides compounds, pharmaceutical compositions and methods of treatment of inflammatory disorders including a compound of Formula I, or its pharmaceutically acceptable salt, ester, pharmaceutically acceptable derivative or prodrug wherein R1, R2, R3, R4, X, Y, W, Z and Q are as defined herein.

  这项发明提供了化合物、药物组合物和治疗炎症性疾病的方法，包括式I的化合物，或其药用可接受的盐、酯、药用可接受的衍生物或前药，其中R1、R2、R3、R4、X、Y、W、Z和Q如本文所定义。
• 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。