3-(2-氯-6-氟苯基)-5-甲基异恶唑-4-甲酰胺 | 4415-11-6

• 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-(2-氯-6-氟苯基)-5-甲基异恶唑-4-甲酰胺
• 英文名称: 3-(2-chloro-6-fluorophenyl)-5-methylisoxazole-4-carboxamide
• 英文别名: 3-(2-chloro-6-fluoro-phenyl)-5-methyl-isoxazole-4-carboxylic acid amide；3-<2-Fluor-6-chlor-phenyl>-5-methyl-isoxazol-4-carbonsaeure-amid；3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
• CAS: 4415-11-6
• 化学式: C₁₁H₈ClFN₂O₂
• 分子量: 254.648
• InChiKey: PPKCMGUTHICRLU-UHFFFAOYSA-N

物化性质

• 熔点：
  127-129°C

计算性质

• 辛醇/水分配系数(LogP)：
  2
• 重原子数：
  17
• 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：
  69.1
• 氢给体数：
  1
• 氢受体数：
  4

安全信息

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

SDS

Name:	3-(2-Chloro-6-fluorophenyl)-5-methylisoxazole-4-carboxamide 97% Material Safety Data Sheet
Synonym:
CAS:	4415-11-6

Section 1 - Chemical Product MSDS Name:3-(2-Chloro-6-fluorophenyl)-5-methylisoxazole-4-carboxamide 97% Material Safety Data Sheet
Synonym:

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
4415-11-6	3-(2-Chloro-6-fluorophenyl)-5-methylis	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# 4415-11-6: 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: off-white
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 127 - 129 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: C11H8ClFN2O2
Molecular Weight: 255

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Oxidizing agents, reducing agents.
Hazardous Decomposition Products:
Hydrogen chloride, chlorine, nitrogen oxides, carbon monoxide, carbon dioxide, fluorine, hydrogen fluoride gas.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 4415-11-6 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
3-(2-Chloro-6-fluorophenyl)-5-methylisoxazole-4-carboxamide - 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# 4415-11-6: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 4415-11-6 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 4415-11-6 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-(2-氯-6-氟苯基)-5-甲基异恶唑-4-甲酰胺 在 劳森试剂 作用下， 以 1,4-二氧六环 、 水 为溶剂， 反应 28.0h， 生成 3-(2-chloro-6-fluorophenyl)-5-methyl-4-(thiazol-2-yl)isoxazole
  参考文献：
  名称：

  [EN] 1-(4-(ISOXAZOL-5-YL)-1H-PYRAZOL-1-YL)-2-METHYLPROPAN-2-OL DERIVATIVES AND RELATED COMPOUNDS AS IL-17 AND IFN-GAMMA INHIBITORS FOR TREATING AUTOIMMUNE DISEASES AND CHRONIC INFLAMMATION
  [FR] DÉRIVÉS DE 1-(4-(ISOXAZOL-5-YL)-1 H-PYRAZOL-1-YL)-2-MÉTHYLPROPAN-2-OL ET COMPOSÉS APPARENTÉS EN TANT QU'INHIBITEURS D'IL-17 ET D'IFN-GAMMA POUR LE TRAITEMENT DE MALADIES AUTO-IMMUNES ET D'UNE INFLAMMATION CHRONIQUE

  摘要：

  本发明涉及具有通用公式（I）的化合物，以及其中Ar、Z和Y如本文所述的药用可接受盐和溶剂化物，其中R1是具有结构（公式（II））的组，其中n为0或1；R2是H，氘或甲基；R3是甲基，三氟甲基，乙基，或者与R2共同形成一个环丙基组，或者R3形成一个甲基桥接到标记为*的碳原子上，这些化合物适合用于治疗自身免疫性疾病和慢性炎症。

  公开号：

  WO2019048541A1
• 作为产物：
  描述：

  3-(2-氯-6-氟苯基)-5-甲基异恶唑-4-羧酸 在 ammonium hydroxide 、 草酰氯 、 sodium carbonate 、 N,N-二甲基甲酰胺 作用下， 以 乙醚 、 二氯甲烷 、 水 为溶剂， 反应 4.17h， 生成 3-(2-氯-6-氟苯基)-5-甲基异恶唑-4-甲酰胺
  参考文献：
  名称：

  [EN] 1-(4-(ISOXAZOL-5-YL)-1H-PYRAZOL-1-YL)-2-METHYLPROPAN-2-OL DERIVATIVES AND RELATED COMPOUNDS AS IL-17 AND IFN-GAMMA INHIBITORS FOR TREATING AUTOIMMUNE DISEASES AND CHRONIC INFLAMMATION
  [FR] DÉRIVÉS DE 1-(4-(ISOXAZOL-5-YL)-1 H-PYRAZOL-1-YL)-2-MÉTHYLPROPAN-2-OL ET COMPOSÉS APPARENTÉS EN TANT QU'INHIBITEURS D'IL-17 ET D'IFN-GAMMA POUR LE TRAITEMENT DE MALADIES AUTO-IMMUNES ET D'UNE INFLAMMATION CHRONIQUE

  摘要：

  本发明涉及具有通用公式（I）的化合物，以及其中Ar、Z和Y如本文所述的药用可接受盐和溶剂化物，其中R1是具有结构（公式（II））的组，其中n为0或1；R2是H，氘或甲基；R3是甲基，三氟甲基，乙基，或者与R2共同形成一个环丙基组，或者R3形成一个甲基桥接到标记为*的碳原子上，这些化合物适合用于治疗自身免疫性疾病和慢性炎症。

  公开号：

  WO2019048541A1

文献信息

• Isoxazolone derivatives and production thereof
  申请人：Takeda Chemical Industries, Ltd.

  公开号：EP0250096A1

  公开（公告）日：1987-12-23

  The present invention related to a compound of the formula : wherein R1 is hydrogen, isonitrile or an organic residue bonded through nitrogen ; R is hydrogen, alkyl ' which may be substituted, alkylthio in which sulfur atom may be oxidized or azido, or forms a double bond together with the adjacent carbon atom; provided that when R1 is an organic residue bonded through nitrogen, R is not hydrogen; R2 is carboxyl or a group derivable therefrom, and a salt thereof, and a method for producing the same. The Compound (I) of the present invention has, among others, an excellent anitimicrobial activity and is useful as an antimicrobial agent, etc.

  本发明涉及一种具有以下结构的化合物：其中R1是氢、异腈或通过氮原子键合的有机残基；R是氢、可以被取代的烷基、硫代烷基（其中硫原子可能被氧化）或偶氮基，或者与相邻碳原子形成双键；但是当R1是通过氮原子键合的有机残基时，R不是氢；R2是羧基或可由其衍生的基团，以及其盐，以及生产该化合物的方法。本发明的化合物（I）具有优异的抗微生物活性，可用作抗微生物剂等。
• Tricyclic compounds as mrp1-inhibitors
  申请人：——

  公开号：US20030216425A1

  公开（公告）日：2003-11-20

  1 The present invention relates to a compounds of formula I, wherein A is olefin, diol, or acetonide; which are useful for inhibiting resistant neoplasms where the resistance is conferred in part or in total by MRP1.

  本发明涉及一种I式化合物，其中A为烯烃，二元醇或丙酮酸酯，该化合物对于抑制由MRP1部分或全部引起的耐药性新生物是有用的。
• Antibiotic isoxazole derivatives, their production and use
  申请人：Takeda Chemical Industries, Ltd.

  公开号：EP0191989A1

  公开（公告）日：1986-08-27

  The compounds of the formula: wherein R1 is amino or an organic residue bonded through nitrogen; R2 is carboxy or a group derivable therefrom; X is hydrogen, methoxy or formylamino, provided that when R' is acetylamino or amino and X is hydrogen, R2 is not paranitrobenzyloxycarbonyl or benzhydryloxycarbonyl or salts thereof exhibit excellent antimicrobial activity, and are utilized as antimicrobial agents.

  式中的化合物： 其中 R1 是氨基或通过氮键连接的有机残基；R2 是羧基或可由其衍生的基团；X 是氢、甲氧基或甲酰氨基，条件是当 R' 是乙酰氨基或氨基且 X 是氢时，R2 不是对硝基苯氧基羰基或苯甲酰氧基羰基或其盐，这些化合物具有优异的抗菌活性，可用作抗菌剂。
• Antibiotic derivatives, their production and use
  申请人：Takeda Chemical Industries, Ltd.

  公开号：EP0219923A1

  公开（公告）日：1987-04-29

  The compound represented by the formula: where R' stands for amino or an organic residue bonded through nitrogen; R2 stands for carooxyl ora group derivable therefrom; R3, R4, R5, R6, R7 and R8 independently stand for hydrogen or an organic residue, including the case where R5 or R6 forms a chemical bond or a ring with R7 or R8: X stands for hvdrogen, methoxy or formylamino; or a salt thereof, pro- duceaole by the present method. exnibits excellent antimicrobial activity, and is utilized as antimicrobial agents.

  式所代表的化合物： 其中，R'代表氨基或通过氮键结合的有机残基；R2代表甲氧羰基或可由其衍生的基团；R3、R4、R5、R6、R7 和 R8 分别代表氢或有机残基，包括 R5 或 R6 与 R7 或 R8 形成化学键或环状的情况：X 代表氢、甲氧基或甲酰氨基；或其盐，通过本方法制得。它们具有优异的抗菌活性，可用作抗菌剂。
• Tricyclic penam compounds, their production and their use
  申请人：Takeda Chemical Industries, Ltd.

  公开号：EP0249909A1

  公开（公告）日：1987-12-23

  The compounds, having a 4,10-dioxo-3-oxa-7-thia-1- azatricyclo[6,2,0,02,6]decane-2-carboxylic acid skeleton as the base structure, their esters and their salts, are useful antibacterial agents.

  这些化合物以 4,10-二氧代-3-氧杂-7-硫杂-1-氮杂三环[6,2,0,02,6]癸烷-2-羧酸骨架为基础结构、 它们的酯类和盐类是有用的抗菌剂。