5-甲基异噁唑-3-硫代酰胺 | 77358-26-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 中文名称: 5-甲基异噁唑-3-硫代酰胺
• 中文别名: 5-甲基-3-异唑硫代甲酰胺
• 英文名称: 5-methyl-isoxazole-3-carbothioic acid amide
• 英文别名: 5-methylisoxazole-3-thiocarboxamide；5-methylisoxazole-3-carbothioamide；5-Methyl-3-isoxazolcarbothioamid；5-Methyl-isoxazol-3-thiocarbonsaeure-amid；5-Methyl-isoxazole-3-carbothioamide；5-methyl-1,2-oxazole-3-carbothioamide
• CAS: 77358-26-0
• 化学式: C₅H₆N₂OS
• mdl: MFCD00173804
• 分子量: 142.181
• InChiKey: FACDYZJWOVXDHC-UHFFFAOYSA-N

物化性质

• 熔点：
  169 °C
• 沸点：
  305℃
• 密度：
  1.312
• 闪点：
  139℃

计算性质

• 辛醇/水分配系数(LogP)：
  0.6
• 重原子数：
  9
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.2
• 拓扑面积：
  84.1
• 氢给体数：
  1
• 氢受体数：
  3

安全信息

• 危险品标志：
  Xi
• 安全说明：
  S24/25
• 海关编码：
  2934999090

SDS

Name:	5-Methylisoxazole-3-carbothioamide 97% Material Safety Data Sheet
Synonym:
CAS:	77358-26-0

Section 1 - Chemical Product MSDS Name:5-Methylisoxazole-3-carbothioamide 97% Material Safety Data Sheet
Synonym:

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
77358-26-0	5-Methylisoxazole-3-carbothioamide	97%	unlisted

Hazard Symbols: None Listed.
Risk Phrases: None Listed.

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Not available.
Potential Health Effects
Eye:
May cause eye irritation.
Skin:
May cause skin irritation. May be harmful if absorbed through the skin.
Ingestion:
May cause irritation of the digestive tract. May be harmful if swallowed.
Inhalation:
May cause respiratory tract irritation. May be harmful if inhaled.
Chronic:
Not available.

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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. Get medical aid.
Skin:
Get medical aid. Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes.
Ingestion:
Get medical aid. Wash mouth out with water.
Inhalation:
Remove from exposure and move to fresh air immediately.
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 water spray, dry chemical, carbon dioxide, or chemical foam.

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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:
Avoid breathing dust, vapor, mist, or gas. Avoid contact with skin and eyes.
Storage:
Store in a cool, dry place. Store in a tightly closed container.

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Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
Engineering Controls:
Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 77358-26-0: 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: brown
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 160 - 164 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: C5H6N2OS
Molecular Weight: 142

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Strong oxidizing agents.
Hazardous Decomposition Products:
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# 77358-26-0 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
5-Methylisoxazole-3-carbothioamide - 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
No information available.
IMO
No information available.
RID/ADR
No information available.

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Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: Not available.
Risk Phrases:
Safety Phrases:
S 24/25 Avoid contact with skin and eyes.
WGK (Water Danger/Protection)
CAS# 77358-26-0: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 77358-26-0 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 77358-26-0 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：

  5-甲基异噁唑-3-硫代酰胺 在 吡啶 、 sodium hydride 作用下， 以 四氢呋喃 、 乙醇 为溶剂， 反应 17.25h， 生成 trifluoro-methanesulfonic acid 5-ethyl-2-(5-methyl-isoxazol-3-yl)-thiazol-4-yl ester
  参考文献：
  名称：

  BENZOXAZINE DERIVATIVES AS CRAC MODULATORS

  摘要：

  公式(I)的化合物： 或其药用可接受的盐，其中R1和R2如本文所述定义。还公开了制造这些化合物的方法以及使用这些化合物治疗与钙释放激活钙通道（CRAC）相关疾病的用途。

  公开号：

  US20130090333A1
• 作为产物：
  描述：

  磷酸酯淀粉 在 硫化氢 、 氨 作用下， 生成 5-甲基异噁唑-3-硫代酰胺
  参考文献：
  名称：

  THE SYNTHESIS OF COMPOUNDS FOR THE CHEMOTHERAPY OF TUBERCULOSIS. IV. THE AMIDE FUNCTION¹

  摘要：

  DOI：

  10.1021/jo01370a009

文献信息

• [EN] HIV PROTEASE INHIBITING COMPOUNDS<br/>[FR] COMPOSES INHIBITEURS DE LA PROTEASE DU VIH
  申请人：ABBOTT LAB

  公开号：WO2005061487A1

  公开（公告）日：2005-07-07

  A compound of the formula (I) is disclosed as an HIV protease inhibitor. Methods and compositions for inhibiting an HIV infection are also disclosed.

  公开了一种公式(I)的化合物作为HIV蛋白酶抑制剂。还公开了用于抑制HIV感染的方法和组合物。
• HIV protease inhibiting compounds
  申请人：Randolph T. John

  公开号：US20050159469A1

  公开（公告）日：2005-07-21

  A compound of the formula is disclosed as an HIV protease inhibitor. Methods and compositions for inhibiting an HIV infection are also disclosed.

  公开了一种公式的化合物作为HIV蛋白酶抑制剂。还公开了用于抑制HIV感染的方法和组合物。
• Compounds for inflammation and immune-related uses
  申请人：Chen Shoujun

  公开号：US09604978B2

  公开（公告）日：2017-03-28

  The invention relates to certain compounds or pharmaceutically acceptable salts, solvates, clathrates, or prodrugs thereof, that are useful as immunosuppressive agents and for treating and preventing inflammatory conditions, allergic disorders, and immune disorders.

  该发明涉及某些化合物或其药用可接受的盐、溶剂合物、包合物或前药，这些化合物可用作免疫抑制剂，并用于治疗和预防炎症症状、过敏疾病和免疫紊乱。
• [EN] ANTI-INFLAMMATORY MORPHOLIN-ACETAMIDE DERIVATIVES<br/>[FR] DERIVES DE MORPHOLINE-ACETAMIDE ANTI-INFLAMMATOIRES
  申请人：GLAXO GROUP LTD

  公开号：WO2003082862A1

  公开（公告）日：2003-10-09

  Certain compounds of formula (I): wherein: R1 represents substituted or unsubstituted heteroaryl; Y represents -(CRnaRnb)n-; Rna and Rnb are each independently hydrogen or C1-6alkyl; n is an integer from 1 to 5;R2 represents unsubstituted or substituted aryl or unsubstituted or substituted heteroaryl; R3 represents hydrogen or C1-6alkyl;and salts and solvates thereof are CCR-3 antagonists and are thus indicated to be useful in therapy.

  具有以下化学式（I）的某些化合物：其中：R1代表取代或未取代的杂环烷基；Y代表-(CRnaRnb)n-；Rna和Rnb分别独立地表示氢或C1-6烷基；n为1至5的整数；R2代表未取代或取代的芳基或未取代或取代的杂环烷基；R3代表氢或C1-6烷基；其盐和溶剂合物是CCR-3拮抗剂，因此被认为在治疗中有用。
• [EN] COMPOUNDS FOR INFLAMMATION AND IMMUNE-RELATED USES<br/>[FR] COMPOSÉS ET UTILISATIONS LIÉES AUX INFLAMMATIONS ET AU SYSTÈME IMMUNITAIRE
  申请人：SYNTA PHARMACEUTICALS CORP

  公开号：WO2013063385A1

  公开（公告）日：2013-05-02

  The invention relates to certain compounds or pharmaceutically acceptable salts, solvates, clathrates, or prodrugs thereof, that are useful as immunosuppressive agents and for treating and preventing inflammatory conditions, allergic disorders, and immune disorders.

  该发明涉及某些化合物或其药用可接受的盐、溶剂合物、包合物或前药，这些化合物可用作免疫抑制剂，用于治疗和预防炎症性疾病、过敏性疾病和免疫性疾病。