1-(5-甲基-3-苯基-4-异噁唑)-乙酮 | 19212-42-1

• 分子结构分类: 有机化合物 - 有机氧化合物
• 中文名称: 1-(5-甲基-3-苯基-4-异噁唑)-乙酮
• 中文别名: 4-乙酰基-5-甲基-3-苯基异恶唑
• 英文名称: 4-Acetyl-5-methyl-3-phenyl-isoxazol
• 英文别名: 1-(5-Methyl-3-phenyl-isoxazol-4-yl)-ethanone；1-(5-Methyl-3-phenylisoxazol-4-yl)ethanone；1-(5-methyl-3-phenyl-1,2-oxazol-4-yl)ethanone
• CAS: 19212-42-1
• 化学式: C₁₂H₁₁NO₂
• mdl: MFCD00173901
• 分子量: 201.225
• InChiKey: LWPHDEBMXBDBBO-UHFFFAOYSA-N

物化性质

• 熔点：
  56-58
• 沸点：
  230 °C
• 密度：
  1.127±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.1
• 重原子数：
  15
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.166
• 拓扑面积：
  43.1
• 氢给体数：
  0
• 氢受体数：
  3

安全信息

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

SDS

Name:	1-(5-Methyl-3-phenylisoxazol-4-yl)ethan-1-one 97% Material Safety Data Sheet
Synonym:	4-Acetyl-5-methyl-3-phenylisoxazol
CAS:	19212-42-1

Section 1 - Chemical Product MSDS Name:1-(5-Methyl-3-phenylisoxazol-4-yl)ethan-1-one 97% Material Safety Data Sheet
Synonym:4-Acetyl-5-methyl-3-phenylisoxazol

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
19212-42-1	1-(5-Methyl-3-phenylisoxazol-4-yl)etha	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# 19212-42-1: 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: off-white
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 56 - 58 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: C12H11NO2
Molecular Weight: 201

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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, carbon dioxide.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 19212-42-1 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
1-(5-Methyl-3-phenylisoxazol-4-yl)ethan-1-one - 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# 19212-42-1: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 19212-42-1 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 19212-42-1 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：

  1-(5-甲基-3-苯基-4-异噁唑)-乙酮 生成 1-(5-甲基-2-苯基-1,3-恶唑-4-基)乙酮
  参考文献：
  名称：

  Photochemical transformations of small ring heterocyclic compounds. 70. Thermal and photochemical valence isomerizations of 4-carbonyl-substituted isoxazoles

  摘要：

  DOI：

  10.1021/ja00855a033
• 作为产物：
  描述：

  benzohydroximoyl chloride 在 sodium hydroxide 、 乙醇 、 水 作用下， 生成 1-(5-甲基-3-苯基-4-异噁唑)-乙酮
  参考文献：
  名称：

  Quilico; Speroni, Gazzetta Chimica Italiana, 1946, vol. 76, p. 148,163

  摘要：

  DOI：

文献信息

• Synthesis of β-disubstituted β-amino isoxazolyl ketones by addition of ketimines with isoxazolyl methyl ketone enolates
  作者：Jason Guernon、Lawrence Marcin、Mendi Higgins、Fukang Yang、Jianliang Shi、Lawrence Snyder、Lorin A. Thompson、Yong-Jin Wu

  DOI：10.1016/j.tetlet.2014.02.053

  日期：2014.3

  A series of β-disubstituted N-sulfinyl β-amino isoxazolyl ketones has been prepared by addition of tert-butanesulfinyl ketimines with the n-BuLi-generated enolates of isoxazolyl methyl ketones.

  通过将叔丁烷亚磺酰基酮亚胺与异丁唑基甲基酮的n -BuLi生成的烯醇酸酯加成，可以制备一系列β-二取代的N-亚磺酰基β-氨基异恶唑基酮。
• [EN] 3, 4-DISUBSTITUTED 1H-PYRAZOLE COMPOUNDS AND THEIR USE AS CYCLIN DEPENDENT KINASES (CDK) AND GLYCOGEN SYNTHASE KINASE-3 (GSK-3) MODULATORS<br/>[FR] COMPOSES 1H-PYRAZOLE 3,4-DISUBSTITUES ET LEUR UTILISATION EN TANT QUE KINASES DEPENDANT DES CYCLINES (CDK) ET MODULATEURS DE LA GLYCOGENE SYNTHASE KINASE-3 (GSK-3)
  申请人：ASTEX TECHNOLOGY LTD

  公开号：WO2005012256A1

  公开（公告）日：2005-02-10

  The invention provides compounds of the formula (0) or salts or tautomers or N-oxides or solvates thereof for use in the prophylaxis or treatment of disease states and conditions such as cancers mediated by cyclin-dependent kinase and glycogen synthase kinase-3. Formula (0). In formula (0): X is a group R1-A-NR4- or a 5- or 6-membered carbocyclic or heterocyclic ring; A is a bond, S02, C=O, NRg(C=O) or O(C=O) wherein Rg is hydrogen or C1-4 hydrocarbyl optionally substituted by hydroxy or C1-4 alkoxy; Y is a bond or an alkylene chain of 1, 2 or 3 carbon atoms in length; R1 is hydrogen; a carbocyclic or heterocyclic group having from 3 to 12 ring members; or a C1-8 hydrocarbyl group optionally substituted by one or more substituents selected from halogen (e.g. fluorine), hydroxy, C1-4 hydrocarbyloxy, amino, mono- or di-C1-4 hydrocarbylamino, and carbocyclic or heterocyclic groups having from 3 to 12 ring members, and wherein 1 or 2 of the carbon atoms of the hydrocarbyl group may optionally be replaced by an atom or group selected from 0, S, NH, SO, S02; R2 is hydrogen; halogen; C1-4 alkoxy (e.g. methoxy); or a C1-4 hydrocarbyl group optionally substituted by halogen (e.g. fluorine), hydroxyl or C1-4 alkoxy (e.g. methoxy); R3 is selected from hydrogen and carbocyclic and heterocyclic groups having from 3 to 12 ring members; and R4 is hydrogen or a C1-4 hydrocarbyl group optionally substituted by halogen (e.g. fluorine), hydroxyl or C1-4 alkoxy (e.g. methoxy).

  该发明提供了以下式（0）的化合物或其盐或互变异构体或N-氧化物或其溶剂合物，用于预防或治疗由细胞周期依赖性激酶和糖原合成酶-3介导的癌症等疾病状态和病症。在式（0）中：X是一个基团R1-A-NR4-或一个5-或6-成员的碳环或杂环；A是一个键，S02，C=O，NRg（C=O）或O（C=O），其中Rg是氢或C1-4烃基，可以选择性地被羟基或C1-4烷氧基取代；Y是一个键或一个由1、2或3个碳原子组成的烷基链；R1是氢；一个具有3到12个环成员的碳环或杂环基团；或一个C1-8烃基，可以选择性地被卤素（如氟）、羟基、C1-4烷氧基、氨基、单或双C1-4烃基氨基以及具有3到12个环成员的碳环或杂环基团取代，其中烃基的1或2个碳原子可以选择性地被从0、S、NH、SO、S02中选择的原子或基团所取代；R2是氢；卤素；C1-4烷氧基（如甲氧基）；或一个C1-4烃基，可以选择性地被卤素（如氟）、羟基或C1-4烷氧基（如甲氧基）取代；R3从氢和具有3到12个环成员的碳环或杂环基团中选择；R4是氢或一个C1-4烃基，可以选择性地被卤素（如氟）、羟基或C1-4烷氧基（如甲氧基）取代。
• Bicyclic-substituted amines having cyclic-substituted monocyclic substituents
  申请人：Altenbach J. Robert

  公开号：US20050272728A1

  公开（公告）日：2005-12-08

  Compounds of formula (I) wherein R 1 or R 2 is an aromatic or non-aromatic ring directly joined or joined by a linker, as represented by L 2 and L 3 , to a heteroaromatic core, and X, X′, Y, Y′, Z, Z′, R 1 , R 2 , R 3 , R 3a , R 3b , R 4 , R 5 , L, L 2 , and L 3 are as defined herein, are useful in treating conditions or disorders prevented by or ameliorated by histamine-3 receptor ligands. Also disclosed are pharmaceutical compositions comprising the histamine-3 receptor ligands, methods for using such compounds and compositions, and a process for preparing compounds within the scope of formula (I).

  式（I）的化合物，其中R1或R2是直接连接或通过连接物连接的芳香或非芳香环，如由L2和L3表示，连接到杂环核心，以及X、X'、Y、Y'、Z、Z'、R1、R2、R3、R3a、R3b、R4、R5、L、L2和L3如本文所定义，可用于治疗由组胺-3受体配体预防或改善的病症或疾病。还公开了包含组胺-3受体配体的药物组合物，使用这类化合物和组合物的方法，以及制备符合式（I）范围内化合物的方法。
• Inhibitors of Human Immunodeficiency Virus Replication
  申请人：Bristol-Myers Squibb Company

  公开号：US20130210857A1

  公开（公告）日：2013-08-15

  The disclosure generally relates to compounds of formula I, including compositions and methods for treating human immunodeficiency virus (HIV) infection. The disclosure provides novel inhibitors of HIV, pharmaceutical compositions containing such compounds, and methods for using these compounds in the treatment of HIV infection.

  该公开涉及公式I的化合物，包括用于治疗人类免疫缺陷病毒（HIV）感染的组合物和方法。该公开提供了HIV的新型抑制剂，包含这些化合物的药物组合物，以及使用这些化合物治疗HIV感染的方法。
• Inhibitors of c-Jun N terminal kinases (JNK) and other protein kinases
  申请人：——

  公开号：US20030149051A1

  公开（公告）日：2003-08-07

  The present invention provides compounds of formula I: 1 where R 1 is H, CONH 2 , T (n) —R, or T (n) —Ar 2 , n may be zero or one, and G, XYZ, and Q are as described below. These compounds are inhibitors of protein kinase, particularly inhibitors of JNK, a mammalian protein kinase involved cell proliferation, cell death and response to extracellular stimuli. The invention also relates to methods for producing these inhibitors. The invention also provides pharmaceutical compositions comprising the inhibitors of the invention and methods of utilizing those compositions in the treatment and prevention of various disorders.

  本发明提供了公式I的化合物：其中R1为H、CONH2、T(n)—R或T(n)—Ar2，n可以是零或一，而G、XYZ和Q如下所述。这些化合物是蛋白激酶的抑制剂，特别是JNK的抑制剂，JNK是一种参与细胞增殖、细胞死亡和对细胞外刺激反应的哺乳动物蛋白激酶。该发明还涉及生产这些抑制剂的方法。该发明还提供包含该发明中的抑制剂的药物组合物，并提供利用这些组合物在治疗和预防各种疾病中的方法。