二甲基异唑四异氰酸酯 | 131825-41-7

• 物质功能分类: 化学试剂 - 有机试剂 - 氰酸酯/异氰酸酯
• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 中文名称: 二甲基异唑四异氰酸酯
• 中文别名: 3,5-二甲基-4-YL异氰酯酯；异氰酸-3,5-二甲基异恶唑酯
• 英文名称: 3,5-dimethylisoxazol4-yl isocyanate
• 英文别名: 4-isocyanato-3,5-dimethylisoxazole；3,5-dimethylisoxazole-4-yl isocyanate；3,5-Dimethylisoxazol-4-yl isocyanate；4-isocyanato-3,5-dimethyl-1,2-oxazole
• CAS: 131825-41-7
• 化学式: C₆H₆N₂O₂
• mdl: MFCD00119910
• 分子量: 138.126
• InChiKey: JJQYAGYVYNMYGE-UHFFFAOYSA-N

物化性质

• 沸点：
  96-98°C 15mm

计算性质

• 辛醇/水分配系数(LogP)：
  2
• 重原子数：
  10
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.333
• 拓扑面积：
  55.5
• 氢给体数：
  0
• 氢受体数：
  4

安全信息

• 危险品标志：
  Xi
• 安全说明：
  S26,S36/37/39
• 危险类别码：
  R20/21/22
• 海关编码：
  2934999090
• 危险品运输编号：
  UN 2206

SDS

Name:	3 5-Dimethylisoxazol-4-yl isocyanate 97% Material Safety Data Sheet
Synonym:	None Known
CAS:	131825-41-7

Section 1 - Chemical Product MSDS Name:3 5-Dimethylisoxazol-4-yl isocyanate 97% Material Safety Data Sheet
Synonym:None Known

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
131825-41-7	3,5-Dimethylisoxazol-4-yl isocyanate	97%	unlisted

Hazard Symbols: XN
Risk Phrases: 20/21/22 36/37/38

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Harmful by inhalation, in contact with skin and if swallowed.
Irritating to eyes, respiratory system and skin.Moisture sensitive.
Potential Health Effects
Eye:
Causes eye irritation. May cause chemical conjunctivitis.
Skin:
Causes skin irritation. Harmful if absorbed through the skin.
Ingestion:
Harmful if swallowed. May cause irritation of the digestive tract.
Inhalation:
Harmful if inhaled. Causes respiratory tract irritation. At high concentrations, isocyanates affect mucous membranes of the respiratory tract and may lead to fatal pulmonary edema.
Chronic:
Chronic overexposure to isocyanates has been reported to cause lung damage, including decreased lung fuction, which may be permanent.

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Section 4 - FIRST AID MEASURES
Eyes: Flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Immediately flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid.
Skin:
Get medical aid. Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes. Wash clothing before reuse.
Ingestion:
Get medical aid. Do NOT induce vomiting. If conscious and alert, rinse mouth and drink 2-4 cupfuls of milk or water. Wash mouth out with water.
Inhalation:
Remove from exposure and move to fresh air immediately. If not breathing, give artificial respiration. If breathing is difficult, give oxygen. Get medical aid.
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. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion.
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:
Absorb spill with inert material (e.g. vermiculite, sand or earth), then place in suitable container. Avoid runoff into storm sewers and ditches which lead to waterways. Clean up spills immediately, observing precautions in the Protective Equipment section. Provide ventilation.

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Section 7 - HANDLING and STORAGE
Handling:
Avoid breathing dust, vapor, mist, or gas. Avoid contact with eyes, skin, and clothing. Keep container tightly closed. Avoid ingestion and inhalation. Use with adequate ventilation. Wash clothing before reuse. Keep from contact with moist air and steam.
Storage:
Store in a cool, dry place. Store in a tightly closed container.
Store in a dry area. Keep refrigerated. (Store below 4C/39F.) 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# 131825-41-7: Personal Protective Equipment Eyes: Wear appropriate protective eyeglasses or chemical safety goggles as described by OSHA's eye and face protection regulations in 29 CFR 1910.133 or European Standard EN166.
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: Liquid
Color: colorless
Odor: pungent odor
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 96 - 98 deg C @15mmHg
Freezing/Melting Point: Not available.
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: C6H6N2O2
Molecular Weight: 138

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Stable at room temperature in closed containers under normal storage and handling conditions. Moisture sensitive.
Conditions to Avoid:
Incompatible materials, exposure to moist air or water.
Incompatibilities with Other Materials:
Oxidizing agents, alcohols, amines.
Hazardous Decomposition Products:
Nitrogen oxides, carbon monoxide, carbon dioxide, acrid smoke and fumes.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 131825-41-7 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
3,5-Dimethylisoxazol-4-yl isocyanate - 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: ISOCYANATE SOLUTION, TOXIC, N.O.S.*
Hazard Class: 6.1
UN Number: 2206
Packing Group: III
IMO
Shipping Name: ISOCYANATE SOLUTION, TOXIC, N.O.S.
Hazard Class: 6.1
UN Number: 2206
Packing Group: III
RID/ADR
Shipping Name: ISOCYANATE SOLUTION, TOXIC, N.O.S.
Hazard Class: 6.1
UN Number: 2206
Packing group: III

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Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: XN
Risk Phrases:
R 20/21/22 Harmful by inhalation, in contact with
skin and if swallowed.
R 36/37/38 Irritating to eyes, respiratory system
and skin.
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.
WGK (Water Danger/Protection)
CAS# 131825-41-7: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 131825-41-7 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 131825-41-7 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：

  二甲基异唑四异氰酸酯 以100%的产率得到1-(3,5-dimethylisoxazol-4-yl)carbamoylcyclopropanesulfonamide tert-butylcarbamate
  参考文献：
  名称：

  Hepatitis C Virus Inhibitors

  摘要：

  揭示了具有一般公式的丙型肝炎病毒抑制剂。还揭示了包含这些化合物的组合物和使用这些化合物抑制HCV的方法。

  公开号：

  US20090304626A1
• 作为产物：
  描述：

  4-氨基-3,5-二甲基异恶唑 、 三光气 以 四氢呋喃 为溶剂， 反应 1.0h， 生成 二甲基异唑四异氰酸酯
  参考文献：
  名称：

  Tideglusib and Its Analogues As Inhibitors of Staphylococcus aureus SrtA

  摘要：

  Sortase A (SrtA) anchors surface proteins to the cell wall envelope, and it has attracted increasing interesting as a potential antivirulence target. Several small-molecule inhibitors for SrtA have been developed, but target validation remains largely underexplored. Herein, we report a new class of SrtA inhibitors that supports antivirulence therapy through small-molecule targeting of SrtA. Tideglusib (TD), a drug candidate for myotonic dystrophy, was outstanding in high-throughput screening. A concise synthetic route quickly provided TD analogues, and the structure-activity relationships for SrtA inhibition have been established from those analogues. Several compounds largely retained the in vitro potency and exhibited a better solubility than TD. Additionally, TD attenuated virulence-related phenotypes in vitro and protected mice against lethal S. aureus USA300 bacteremia. Our study indicates that TD and its analogues could be new candidates as SrtA inhibitors with potential in the development of new antivirulence agents.

  DOI：

  10.1021/acs.jmedchem.0c00803

文献信息

• 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。
• 2-AMINOQUINOLINES
  申请人：Kolczewski Sabine

  公开号：US20090227583A1

  公开（公告）日：2009-09-10

  The present invention relates to compounds of formula (I) wherein A, R 1 , R 2 , R 3 , R 4 , and R 5 are as described herein, pharmaceutical compositions containing them, and methods for their manufacture. These compounds are 5-HT 5A receptor antagonistsand are useful in the prevention and/or treatment of depression, anxiety disorders, schizophrenia, panic disorders, agoraphobia, social phobia, obsessive compulsive disorders, post-traumatic stress disorders, pain, memory disorders, dementia, disorders of eating behaviors, sexual dysfunction, sleep disorders, abuse of drugs, motor disorders such as Parkinson's disease, psychiatric disorders or gastrointestinal disorders.

  本发明涉及式(I)的化合物， 其中A，R1，R2，R3，R4和R5如本文所述，含有它们的药物组合物，以及其制备方法。这些化合物是5-HT5A受体拮抗剂，可用于预防和/或治疗抑郁症、焦虑障碍、精神分裂症、恐慌障碍、广场恐惧症、社交恐惧症、强迫症、创伤后应激障碍、疼痛、记忆障碍、痴呆症、进食行为障碍、性功能障碍、睡眠障碍、药物滥用、帕金森病等运动障碍、精神障碍或胃肠道障碍的治疗。
• Azabicyclooctane derivatives useful in the treatment of cardiac arrhythmias
  申请人：——

  公开号：US20020137766A1

  公开（公告）日：2002-09-26

  There is provided compounds of formula (I), wherein R 1 , R 2 , R 3 and R a to R h have meanings given in the description, which are useful in the prophylaxis and in the treatment of arrhythmias, in particular atrial and ventricular arrhythmias, a process for the preparation of compounds of formula (I), and intermediate compounds.

  提供了一种通式(I)的化合物，其中R1、R2、R3以及Ra至Rh具有说明书中给出的含义，这些化合物在预防和治疗心律失常，特别是房性和室性心律失常方面具有用途；还提供了一种制备通式(I)化合物的方法以及中间体化合物。
• An automated, polymer-assisted strategy for the preparation of urea and thiourea derivatives of 15-membered azalides as potential antimalarial chemotherapeutics
  作者：Antun Hutinec、Renata Rupčić、Dinko Žiher、Kirsten S. Smith、Wilbur Milhous、William Ellis、Colin Ohrt、Zrinka Ivezić Schönfeld

  DOI：10.1016/j.bmc.2011.01.030

  日期：2011.3

  series of 15-membered azalide urea and thiourea derivatives has been synthesized and evaluated for their in vitro antimalarial activity against chloroquine-sensitive (D6), chloroquine/pyremethamine resistant (W2) and multidrug resistant (TM91C235) strains of Plasmodium falciparum. We have developed an effective automated synthetic strategy for the rapid synthesis of urea/thiourea libraries of a macrolide

  合成了一系列15元氮杂内酰胺脲和硫脲衍生物，并评估了它们对恶性疟原虫的氯喹敏感性（D6），氯喹/乙胺嘧啶抗性（W2）和多药耐药性（TM91C235）菌株的体外抗疟活性。我们已经开发出一种有效的自动化合成策略，用于大环内酯支架的尿素/硫脲库的快速合成。使用溶液相策略合成化合物，总收率为50–80％。大多数合成的化合物具有抑制作用。前三种化合物对所有三种菌株的效力比阿奇霉素高30-65倍，阿奇霉素具有抗疟疾活性。
• Hepatitis C virus inhibitors
  申请人：Hewawasam Piyasena

  公开号：US20070010455A1

  公开（公告）日：2007-01-11

  The present disclosure relates to tripeptide compounds, compositions and methods for the treatment of hepatitis C virus (HCV) infection. Also disclosed are pharmaceutical compositions containing such compounds and methods for using these compounds in the treatment of HCV infection.

  本公开涉及三肽化合物、组合物和治疗丙型肝炎病毒（HCV）感染的方法。还公开了含有这些化合物的药物组合物以及在治疗HCV感染中使用这些化合物的方法。