3-甲基-5-苯基-4-异恶唑羰酰氯 | 91182-77-3

• 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-甲基-5-苯基-4-异恶唑羰酰氯
• 中文别名: 氯嘧磺隆
• 英文名称: 3-methyl-5-phenylisoxazole-4-carbonyl chloride
• 英文别名: 3-Methyl-5-phenyl-isoxazol-4-carbonylchlorid；3-Methyl-5-phenyl-4-isoxazolecarbonyl chloride；3-methyl-5-phenyl-1,2-oxazole-4-carbonyl chloride
• CAS: 91182-77-3
• 化学式: C₁₁H₈ClNO₂
• mdl: MFCD03086121
• 分子量: 221.643
• InChiKey: YVFYIVAJRVFJHR-UHFFFAOYSA-N

物化性质

• 沸点：
  369.1±30.0 °C(Predicted)
• 密度：
  1.278±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.9
• 重原子数：
  15
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.09
• 拓扑面积：
  43.1
• 氢给体数：
  0
• 氢受体数：
  3

安全信息

• 危险类别码：
  R34
• 海关编码：
  2934999090
• 安全说明：
  S26,S36/37/39,S45
• 危险品标志：
  C

SDS

Name:	3-Methyl-5-phenyl-4-isoxazolecarbonyl chloride 97% Material Safety Data Sheet
Synonym:
CAS:	91182-77-3

Section 1 - Chemical Product MSDS Name:3-Methyl-5-phenyl-4-isoxazolecarbonyl chloride 97% Material Safety Data Sheet
Synonym:

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
91182-77-3	3-Methyl-5-phenyl-4-isoxazolecarbonyl	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:
Absorb spill with inert material (e.g. vermiculite, sand or earth), then place in suitable 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# 91182-77-3: 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: Viscous liquid
Color: brown
Odor: characteristic odor
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
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: C11H8ClNO2
Molecular Weight: 221.64

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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, carbon dioxide.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 91182-77-3 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
3-Methyl-5-phenyl-4-isoxazolecarbonyl 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 LIQUID, ACIDIC, ORGANIC, N.O.S.*
Hazard Class: 8
UN Number: 3265
Packing Group: III
IMO
Shipping Name: CORROSIVE LIQUID, ACIDIC, ORGANIC, N.O.S.
Hazard Class: 8
UN Number: 3265
Packing Group: III
RID/ADR
Shipping Name: CORROSIVE LIQUID, ACIDIC, ORGANIC, N.O.S.
Hazard Class: 8
UN Number: 3265
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# 91182-77-3: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 91182-77-3 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 91182-77-3 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-甲基-5-苯基-4-异恶唑羰酰氯 在 吡啶 、 N-溴代丁二酰亚胺(NBS) 、 氯化亚砜 、 caesium carbonate 、 三氟乙酸 作用下， 以 四氯化碳 、 二氯甲烷 、 乙腈 、 苯 为溶剂， 反应 35.0h， 生成 [2-chloro-4-(4-chlorocarbonyl-5-phenylisoxazol-3-ylmethoxy)phenyl]acetic acid methyl ester
  参考文献：
  名称：

  3,4,5-Trisubstituted isoxazoles as novel PPARδ agonists. Part 2

  摘要：

  A series of PPARdelta-selective agonists was investigated and optimized for a favorable in vivo pharmacokinetic profile. Isoxazole LCI765 (17d) was found to be a potent and selective PPARdelta agonist with good in vivo PK properties in mouse (C(max)=5.1 microM, t(1/2)=3.1 h). LCI765 regulated expression of genes involved in energy homeostasis in relevant tissues when dosed orally in C57BL6 mice. A co-crystal structure of compound LCI765 and the LBD of PPARdelta is discussed.

  DOI：

  10.1016/j.bmcl.2006.08.052
• 作为产物：
  描述：

  3-甲基-5-苯基-4-异恶唑甲酸 在 氯化亚砜 作用下， 生成 3-甲基-5-苯基-4-异恶唑羰酰氯
  参考文献：
  名称：

  Betti; Berlingozzi, Gazzetta Chimica Italiana, 1921, vol. 51 II, p. 236

  摘要：

  DOI：

文献信息

• [EN] INDOLE AMIDE DERIVATIVES AND RELATED COMPOUNDS FOR USE IN THE TREATMENT OF NEURODEGENERATIVE DISEASES<br/>[FR] DÉRIVÉS D'INDOLAMIDE ET COMPOSÉS ASSOCIÉS DESTINÉS À ÊTRE UTILISÉS DANS LE TRAITEMENT DES MALADIES NEURODÉGÉNÉRATIVES
  申请人：UNIV LEUVEN KATH

  公开号：WO2010142801A1

  公开（公告）日：2010-12-16

  This invention provides novel compounds and the novel compounds for use as a medicine, more in particular for the prevention or treatment of neurodegenerative disorders, more specifically certain neurological disorders, such as disorders collectively known as tauopathies, and disorders characterised by cytotoxic α-synuclein amyloidogenesis. The present invention also relates to the use of said novel compounds for the manufacture of medicaments useful for treating such neurodegenerative disorders. The present invention further relates to pharmaceutical compositions including said novel compounds and to methods for the preparation of said novel compounds.

  本发明提供了新型化合物，以及这些新型化合物作为药物的使用，特别是用于预防或治疗神经退行性疾病，更具体地是一些神经系统疾病，例如统称为tauopathies的疾病，以及以细胞毒性α-突触核蛋白淀粉样蛋白生成为特征的疾病。本发明还涉及将所述新型化合物用于制造用于治疗此类神经退行性疾病的药物。本发明还涉及包括所述新型化合物的药物组合物，以及制备所述新型化合物的方法。
• INDOLE AMIDE DERIVATIVES AND RELATED COMPOUNDS FOR USE IN THE TREATMENT OF NEURODEGENERATIVE DISEASES
  申请人：Griffioen Gerard

  公开号：US20120083475A1

  公开（公告）日：2012-04-05

  This invention provides novel compounds and the novel compounds for use as a medicine, more in particular for the prevention or treatment of neurodegenerative disorders, more specifically certain neurological disorders, such as disorders collectively known as tauopathies, and disorders characterised by cytotoxic α-synuclein amyloidogenesis. The present invention also relates to the use of said novel compounds for the manufacture of medicaments useful for treating such neurodegenerative disorders. The present invention further relates to pharmaceutical compositions including said novel compounds and to methods for the preparation of said novel compounds.

  该发明提供了新型化合物，以及这些新型化合物用作药物，特别是用于预防或治疗神经退行性疾病，更具体地说是某些神经系统疾病，例如被统称为tau病理学的疾病，以及由细胞毒性α-突触蛋白淀积所特征的疾病。本发明还涉及使用这些新型化合物制备治疗这种神经退行性疾病的药物。本发明还涉及包括这些新型化合物的制药组合物，以及制备这些新型化合物的方法。
• Indole amide derivatives and related compounds for use in the treatment of neurodegenerative diseases
  申请人：Griffioen Gerard

  公开号：US08618138B2

  公开（公告）日：2013-12-31

  This invention provides novel compounds and the novel compounds for use as a medicine, more in particular for the prevention or treatment of neurodegenerative disorders, more specifically certain neurological disorders, such as disorders collectively known as tauopathies, and disorders characterized by cytotoxic α-synuclein amyloidogenesis. The present invention also relates to the use of said novel compounds for the manufacture of medicaments useful for treating such neurodegenerative disorders. The present invention further relates to pharmaceutical compositions including said novel compounds and to methods for the preparation of said novel compounds.

  本发明提供了新型化合物及其用作药物的新型化合物，更具体地用于预防或治疗神经退行性疾病，更具体地用于某些神经系统疾病，如被称为tau病变的疾病和由细胞毒性α-突触核蛋白淀积引起的疾病。本发明还涉及使用所述新型化合物制备用于治疗此类神经退行性疾病的药物。本发明还涉及包括所述新型化合物的制药组合物以及制备所述新型化合物的方法。
• Schroetter; Herudek, Pharmazie, 1976, vol. 31, # 11, p. 775 - 777
  作者：Schroetter、Herudek

  DOI：——

  日期：——
• ANTIBACTERIAL AMIDE AND SULFONAMIDE SUBSTITUTED HETEROCYCLIC UREA COMPOUNDS
  申请人：Crestone, Inc.

  公开号：EP2200440B1

  公开（公告）日：2017-07-19