5-甲基-3-苯基-4-异恶唑胺 | 21169-65-3

• 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: 5-甲基-3-苯基-4-异恶唑胺
• 中文别名: 5-甲基-3-苯基-4-异噁唑胺
• 英文名称: 5-methyl-3-phenylisoxazol-4-amine
• 英文别名: 5-Methyl-3-phenyl-4-isoxazolamine；5-methyl-3-phenyl-1,2-oxazol-4-amine
• CAS: 21169-65-3
• 化学式: C₁₀H₁₀N₂O
• mdl: MFCD02677726
• 分子量: 174.202
• InChiKey: QWMOVJWPTZATFS-UHFFFAOYSA-N

物化性质

• 熔点：
  50 °C
• 沸点：
  327.7±37.0 °C(Predicted)
• 密度：
  1.166±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.7
• 重原子数：
  13
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.1
• 拓扑面积：
  52
• 氢给体数：
  1
• 氢受体数：
  3

安全信息

• 危险品标志：
  Xi
• 海关编码：
  2934999090

SDS

Name:	5-Methyl-3-phenyl-4-isoxazolamine, 97% Material Safety Data Sheet
Synonym:
CAS:	21169-65-3

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

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SECTION 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
21169-65-3	5-Methyl-3-phenyl-4-isoxazolamine	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# 21169-65-3: 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: Solid
Color: pale yellow
Odor: characteristic odor
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 131 - 133 deg C @0.5mmHg
Freezing/Melting Point: 51 - 53 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: C10H10N2O
Molecular Weight: 174

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SECTION 10 - STABILITY AND REACTIVITY
Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Acids, oxidizing agents, acid chlorides.
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# 21169-65-3 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
5-Methyl-3-phenyl-4-isoxazolamine - 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# 21169-65-3: No information available. Canada None of the chemicals in this product are listed on the DSL/NDSL list. CAS# 21169-65-3 is not listed on Canada's Ingredient Disclosure List. US FEDERAL TSCA CAS# 21169-65-3 is not listed on the TSCA inventory. It is for research and development use only.

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SECTION 16 - ADDITIONAL INFORMATION
MSDS Creation Date: 3/21/2003 Revision #0 Date: Original. The information above is believed to be accurate and represents the best information currently available to us. However, we make no warranty of merchantability or any other warranty, express or implied, with respect to such information, and we assume no liability resulting from its use. Users should make their own investigations to determine the suitability of the information for their particular purposes. In no way shall the company be liable for any claims, losses, or damages of any third party or for lost profits or any special, indirect, incidental, consequential or exemplary damages, howsoever arising, even if the company has been advised of the possibility of such damages.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  5-甲基-3-苯基-4-异恶唑胺 在 nitrosylsulfuric acid 、 tin chloride 作用下， 以 1,4-二氧六环 、 盐酸 、 溶剂黄146 为溶剂， 反应 1.67h， 生成 N-[1-(1H-Indol-3-yl)-meth-(E)-ylidene]-N'-(5-methyl-3-phenyl-isoxazol-4-yl)-hydrazine
  参考文献：
  名称：

  Synthesis of 3-phenyl- 5-methyl-4-isoxazolylhydrazine and some hydrazones derived from IT

  摘要：

  DOI：

  10.1007/bf01156379
• 作为产物：
  描述：

  5-甲基-3-苯基-4-异恶唑甲酸 在 叠氮磷酸二苯酯 、 三乙胺 、 三氟乙酸 作用下， 反应 2.0h， 生成 5-甲基-3-苯基-4-异恶唑胺
  参考文献：
  名称：

  GATA4和NKX2-5蛋白-蛋白质相互作用调节剂的合成，鉴定和结构-活性关系分析。

  摘要：

  转录因子GATA4和NKX2-5直接相互作用并协同激活几种心脏基因和牵张诱导的心肌肥大。以前，我们将苯基异恶唑羧酰胺1确定为命中化合物，该化合物可抑制GATA4-NKX2-5转录协同作用。在此，通过合成和表征220个衍生物和与结构相关的化合物，探索了1分子结构周围的化学空间。除了协同转录激活，还评估了所选化合物对GATA4和NKX2-5转录活性的影响以及潜在的细胞毒性。结构-活性关系（SAR）分析表明，南部的芳族异恶唑取代基可调节对GATA4-NKX2-5转录协同的抑制作用。而且，对GATA4转录活性的抑制与细胞活力的降低有关。总之，综合的SAR分析和数据分析成功地确定了GATA4-NKX2-5转录协同作用的有效和选择性抑制剂，并揭示了对其重要的结构特征。

  DOI：

  10.1021/acs.jmedchem.9b01086

文献信息

• [EN] PYRAZOLO [4, 3-D] PYRIMIDINES USEFUL AS KINASE INHIBITORS<br/>[FR] PYRAZOLO[4,3-D]PYRIMIDINES UTILES EN TANT QU'INHIBITEURS DE KINASES
  申请人：ORIGENIS GMBH

  公开号：WO2012143144A1

  公开（公告）日：2012-10-26

  The present invention relates to novel compounds of formula (I) that are capable of inhibiting one or more kinases, especially SYK (Spleen Tyrosine Kinase), LRRK2 (Leucine-rich repeat kinase 2) and/or MYLK (Myosin light chain kinase) or mutants thereof. The compounds find applications in the treatment of a variety of diseases. These diseases include autoimmune diseases, inflammatory diseases, bone diseases, metabolic diseases, neurological and neurodegenerative diseases, cancer, cardiovascular diseases, allergies, asthma, alzheimer's disease, parkinson's disease, skin disorders, eye diseases, infectious diseases and hormone-related diseases.

  本发明涉及一种能够抑制一个或多个激酶，特别是SYK（脾酪氨酸激酶）、LRRK2（富含亮氨酸重复的激酶2）和/或MYLK（肌球蛋白轻链激酶）或其突变体的化合物的新颖化合物（I）的公式。这些化合物在治疗各种疾病中发挥作用。这些疾病包括自身免疫疾病、炎症性疾病、骨疾病、代谢性疾病、神经和神经退行性疾病、癌症、心血管疾病、过敏、哮喘、阿尔茨海默病、帕金森病、皮肤疾病、眼部疾病、传染病和与激素相关的疾病。
• [EN] HETEROCYCLIC COMPOUNDS AS KINASE INHIBITORS<br/>[FR] COMPOSÉS HÉTÉROCYCLIQUES EN TANT QU'INHIBITEURS DE KINASES
  申请人：ORIGENIS GMBH

  公开号：WO2012143143A1

  公开（公告）日：2012-10-26

  The present invention relates to novel compounds of formula (I) that are capable of inhibiting one or more kinases, especially SYK (Spleen Tyrosine Kinase), LRRK2 (Leucine-rich repeat kinase 2) and/or MYLK (Myosin light chain kinase) or mutants thereof. The compounds find applications in the treatment of a variety of diseases. These diseases include autoimmune diseases, inflammatory diseases, bone diseases, metabolic diseases, neurological and neurodegenerative diseases, cancer, cardiovascular diseases, allergies, asthma, alzheimer's disease, parkinson's disease, skin disorders, eye diseases, infectious diseases and hormone-related diseases.

  本发明涉及一种能够抑制一个或多个激酶，特别是SYK（脾酪氨酸激酶）、LRRK2（富含亮氨酸重复激酶2）和/或MYLK（肌球蛋白轻链激酶）或其突变体的化合物的新颖化合物（I）的公式。这些化合物在治疗各种疾病中发挥作用。这些疾病包括自身免疫疾病、炎症性疾病、骨疾病、代谢性疾病、神经和神经退行性疾病、癌症、心血管疾病、过敏、哮喘、阿尔茨海默病、帕金森病、皮肤疾病、眼部疾病、传染病和与激素相关的疾病。
• [EN] BENZIMIDAZOLYL-METHYL UREA DERIVATIVES AS ALX RECEPTOR AGONISTS<br/>[FR] DÉRIVÉS DE BENZIMIDAZOLYL-MÉTHYLURÉE EN TANT QU'AGONISTES DU RÉCEPTEUR ALX
  申请人：ACTELION PHARMACEUTICALS LTD

  公开号：WO2015019325A1

  公开（公告）日：2015-02-12

  The present invention relates to benzimidazolyl-methyl urea derivatives of formula (I), wherein n, D, E, R1, R2, R3, R4, R6, R7, R8 and R9 are as defined in the description, their preparation and their use as pharmaceutically active compounds.

  本发明涉及式(I)的苯并咪唑基甲基脲衍生物，其中n、D、E、R1、R2、R3、R4、R6、R7、R8和R9如描述中所定义，它们的制备以及它们作为药用活性化合物的用途。
• 2,4-Pyrimidinediamine Compounds and Their Uses
  申请人：Singh Rajinder

  公开号：US20150266828A1

  公开（公告）日：2015-09-24

  The present invention provides 2,4-pyrimidinediamine compounds that inhibit the IgE and/or IgG receptor signaling cascades that lead to the release of chemical mediators, intermediates and methods of synthesizing the compounds and methods of using the compounds in a variety of contexts, including in the treatment and prevention of diseases characterized by, caused by or associated with the release of chemical mediators via degranulation and other processes effected by activation of the IgE and/or IgG receptor signaling cascades.

  本发明提供了抑制IgE和/或IgG受体信号级联反应的2,4-嘧啶二胺化合物，该级联反应导致化学介质的释放，以及合成这些化合物的中介体和方法，以及在多种情况下使用这些化合物的方法，包括在治疗和预防由脱粒和其他由IgE和/或IgG受体信号级联反应激活引起的化学介质释放所表征、引起或相关的疾病。
• [EN] 1- (2H-PYRAZOL -3-YL) -3YL) {4-`1- (BENZOYL) -PIPERIDIN-4-YLMETHYL!-PHENYL}-UREA DERIVATIVES AND RELATED COMPOUNDS AS INHBITORS OF P38 KINASE AND/OR TNF INHIBITORS FOR THE TREATMENT OF IMFLAMMATIONS<br/>[FR] DERIVES DE 1-(2H-PYRAZOL-3-YL)-3-{4-`1-(BENZOYL)-PIPERIDIN-4-YLMETHYL!-PHENYL}-UREE ET COMPOSES ASSOCIES UTILISES COMME INHIBITEURS DE LA KINASE P38 ET/OU COMME INHIBITEURS DU FACTEUR DE NECROSE TUMORALE (TNF) DANS LE TRAITEMENT DES INFLAMMATIONS
  申请人：AVENTIS PHARMA INC

  公开号：WO2004100946A1

  公开（公告）日：2004-11-25

  The present invention provides compounds of Formula (I) Wherein ( ) is an optional ethylene bridge; R1 is alkyl, cycloalkyl, aryl or aryl substituted with one or more substituents selected from alkyl, alkoxy and amino, or R1 is pyridyl or pyridyl substituted with one or more substituents selected from alkyl, alkoxy and amino; R2 is optionally substituted alkyl, alkoxyalkyl, optionally substituted cycloalkylalkyl, arylalkyl, or R2 is arylalkyl substituted with one or more substituents selected from alkyl, alkoxy; X is -C(O)-, -C(O)-CH2-, -S(O)2-, or NH-C(O)- ; and A is optionally substituted alkyl or other substituents as defined in claim 1. Pharmaceutical compositions comprising such compounds, their preparation, and their pharmaceutical use in the treatment of disease states capable of being modulated by the inhibition of p38 kinase and/or tumor necrosis factor (TNF), such as asthma or joint inflammation.

  本发明提供了Formula (I)的化合物，其中( )是可选的乙烯桥；R1是烷基、环烷基、芳基或芳基，其上取代基可为烷基、烷氧基和氨基中的一种或多种，或者R1是吡啶基或吡啶基，其上取代基可为烷基、烷氧基和氨基中的一种或多种；R2是可选取代的烷基、烷氧基烷基、可选取代的环烷基烷基、芳基烷基，或者R2是芳基烷基，其上取代基可为烷基、烷氧基中的一种或多种；X是-C(O)-、-C(O)-CH2-、-S(O)2-或NH-C(O)-；A是可选取代的烷基或其他在权利要求1中定义的取代基。包括这些化合物的药物组合物、其制备以及在治疗能够通过抑制p38激酶和/或肿瘤坏死因子(TNF)调节的疾病状态中的药用，如哮喘或关节炎。