3,5-二甲基-4-异恶唑甲醛 | 54593-26-9

• 物质功能分类: 医药中间体 - 杂环化合物
• 分子结构分类: 有机化合物 - 有机氧化合物
• 中文名称: 3,5-二甲基-4-异恶唑甲醛
• 中文别名: 3,5-二甲基异恶唑-4-甲醛；3,5-二甲基-4-异噁唑甲醛
• 英文名称: 3,5-dimethyl-1,2-oxazole-4-carbaldehyde
• 英文别名: 3,5-dimethylisoxazole-4-carbaldehyde；3,5-dimethylisoxazole-4-carboxaldehyde；3,5-dimethylisoxazol-4-carbaldehyde；3,5-dimethyl-4-isoxazolecarbaldehyde；3,5-dimethylisoxazole-4-carboxyaldehyde
• CAS: 54593-26-9
• 化学式: C₆H₇NO₂
• mdl: MFCD02681977
• 分子量: 125.127
• InChiKey: TVAYXKLCEILMEA-UHFFFAOYSA-N

物化性质

• 熔点：
  54-56°C
• 沸点：
  54-56
• 密度：
  1.140±0.06 g/cm3(Predicted)

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：
  0.333
• 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
• WGK Germany：
  3
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H315,H319,H335
• 储存条件：
  存放于惰性气体中，避免接触空气。

SDS

Name:	3 5-Dimethyl-4-isoxazolecarbaldehyde 97% Material Safety Data Sheet
Synonym:	3,5-Dimethylisoxazole-4-carboxaldehyd
CAS:	54593-26-9

Section 1 - Chemical Product MSDS Name:3 5-Dimethyl-4-isoxazolecarbaldehyde 97% Material Safety Data Sheet
Synonym:3,5-Dimethylisoxazole-4-carboxaldehyd

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
54593-26-9	3,5-Dimethyl-4-isoxazolecarbaldehyde	97%	unlisted

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

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Air sensitive.
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.
Store under nitrogen.

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Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
Engineering Controls:
Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 54593-26-9: 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: faint sweet odor
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 54 - 56 deg C
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: C6H7NO2
Molecular Weight: 125

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials, exposure to air.
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# 54593-26-9 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
3,5-Dimethyl-4-isoxazolecarbaldehyde - 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# 54593-26-9: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 54593-26-9 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 54593-26-9 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

制备方法与用途

3,5-二甲基-4-异恶唑甲醛的应用

3,5-二甲基-4-异恶唑甲醛可用作有机合成中间体和医药中间体，主要用于实验室研发过程和化工生产过程中。

制备方法

在50mL烧瓶中加入N,N-二甲基甲酰胺(5mL)，冷却至0～5℃后缓慢滴加三氯氧磷(0.5mL)，滴毕继续在0～5℃搅拌20min。然后于10℃以下将N,N-二甲基甲酰胺(2mL)溶解的3,5-二甲基异恶唑(5mmol)缓慢滴加到反应瓶中，滴毕升温至35℃反应1h，即通过TLC检测确认取代吲哚已完全转化成盐。此时在冰水冷却下向反应液中加入3mL水，再用30%的氢氧化钠水溶液调节pH值到8～9，然后回流1h，即再次通过TLC检测确认生成的盐已完全转化成取代吲哚-3-甲醛类化合物。放置室温后将反应液缓慢倒入水中搅至固体最多，抽滤得粗产物，滤饼用甲醇重结晶得化合物3,5-二甲基-4-异恶唑甲醛。

反应信息

• 作为反应物：
  描述：

  3,5-二甲基-4-异恶唑甲醛 在 potassium chromate 、 硫酸 作用下， 以 乙醚 为溶剂， 反应 6.33h， 生成 1-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylethane-1,2-diol
  参考文献：
  名称：

  Photochemistry of 4-acylisoxazoles

  摘要：

  DOI：

  10.1021/jo00300a013
• 作为产物：
  描述：

  3,5-二甲基异唑 在 manganese(IV) oxide 、 硫酸 作用下， 以 水 、 乙酸乙酯 为溶剂， 反应 72.0h， 生成 3,5-二甲基-4-异恶唑甲醛
  参考文献：
  名称：

  BENZAZEPINE DERIVATIVES, PROCESS FOR THE PREPARATION OF THE SAME AND USES THEREOF

  摘要：

  具有一般公式(I)的化合物： 或其盐，具有CCR5拮抗作用，并对HIV感染具有预防和治疗作用：其中R1是一个5至6成员的芳香环，带有一个由一般公式表示的取代基：R-Z1-X-Z2-（其中R1是氢或可选地取代的碳氢基；X是可选地取代的亚烷基；Z1和Z2都是杂原子）并可进一步取代，R可可选地与芳香环结合形成另一个环；Y是可选地取代的亚胺；R2和R3各自是可选地取代的脂肪族碳氢化合物或一个可选地取代的杂环脂肪族基团。

  公开号：

  EP1186604A1

文献信息

• [EN] 1,4-DISUBSTITUTED PIPERIDINE DERIVATIVES AND THEIR USE AS 11-BETAHSD1 INHIBITORS<br/>[FR] DERIVES DE PIPERIDINE 1,4 DISUBSTITUEE ET LEUR UTILISATION EN TANT QU'INHIBITEURS DE 11-BETAHSD1
  申请人：ASTRAZENECA AB

  公开号：WO2004033427A1

  公开（公告）日：2004-04-22

  The use of a compound of formula (I) in the manufacture of a medicament for use in the inhibition of 11βHSD1 is described.

  使用式(I)的化合物制造用于抑制11βHSD1的药物。
• METHYLENE LINKED QUINOLINYL MODULATORS OF RORyt
  申请人：Janssen Pharmaceutica NV

  公开号：US20150105366A1

  公开（公告）日：2015-04-16

  The present invention comprises compounds of Formula I. wherein: R 1 , R 2 , R 3 , R 4 , R 5 , R 6 , R 7 , R 8 , and R 9 are defined in the specification. The invention also comprises a method of treating or ameliorating a syndrome, disorder or disease, wherein said syndrome, disorder or disease is rheumatoid arthritis or psoriasis. The invention also comprises a method of modulating RORγt activity in a mammal by administration of a therapeutically effective amount of at least one compound of claim 1.

  本发明包括式I的化合物。 其中： R1、R2、R3、R4、R5、R6、R7、R8和R9在说明书中定义。 本发明还包括治疗或改善综合征、紊乱或疾病的方法，其中所述综合征、紊乱或疾病为类风湿性关节炎或银屑病。本发明还包括通过给予治疗有效量的至少一个权利要求1的化合物，来调节哺乳动物中RORγt活性的方法。
• [EN] METHYLENE LINKED QUINOLINYL MODULATORS OF ROR-GAMMA-T<br/>[FR] MODULATEURS QUINOLINYLE À LIAISON MÉTHYLÈNE DE ROR-GAMMA-T
  申请人：JANSSEN PHARMACEUTICA NV

  公开号：WO2015057205A1

  公开（公告）日：2015-04-23

  The present invention comprises compounds of Formula (I). wherein: R1, R2, R3, R4, R5, R6, R7, R8, and R9 are defined in the specification. The invention also comprises a method of treating or ameliorating a syndrome, disorder or disease, wherein said syndrome, disorder or disease is rheumatoid arthritis or psoriasis. The invention also comprises a method of modulating RORγt activity in a mammal by administration of a therapeutically effective amount of at least one compound of claim 1.

  本发明包括公式(I)的化合物。其中：R1、R2、R3、R4、R5、R6、R7、R8和R9在说明书中定义。本发明还包括治疗或改善综合症、障碍或疾病的方法，其中所述综合症、障碍或疾病为类风湿性关节炎或银屑病。本发明还包括通过管理一个治疗有效量的至少一个权利要求1的化合物来调节哺乳动物中的RORγt活性的方法。
• [EN] HETEROCYCLYLPYRI (MI) DINYLPYRAZOLE AS FUNGICIDALS<br/>[FR] HÉTÉROCYCLYLPYRIDINYLPYRAZOLE ET HÉTÉROCYCLYLPYRIMIDINYLPYRAZOLE UTILISÉS COMME FONGICIDES
  申请人：BAYER IP GMBH

  公开号：WO2013050437A1

  公开（公告）日：2013-04-11

  Heterocyclylpyri(mi)dinylpyrazole of the formula (I) in which R1 to R5, X1, U, Q, W, Y, n, a, b have the meanings given in the description, and agrochemically active salts, to their use and to methods and compositions for controlling phytopathogenic harmful fungi in and/or on plants or in and/or on seed of plants and for reducing mycotoxins in plants and parts of the plants, to processes for preparing such compounds and compositions and treated seed and also to their use for controlling phytopathogenic harmful fungi in agriculture, horticulture, forestry, in animal husbandry, in the protection of materials, in the domestic and hygiene field and for the reduction of mycotoxins in plants and parts of the plants.

  公式(I)中的杂环基吡唑啉基吡唑，其中R1至R5、X1、U、Q、W、Y、n、a、b具有说明书中给出的含义，以及农化活性盐，及其用途，以及用于控制和/或在植物上或植物种子上防治植物病原有害真菌的方法和组合物，以及用于减少植物及植物部分的霉菌毒素，以及用于制备此类化合物和组合物以及处理过的种子的方法，以及它们用于在农业、园艺、林业、畜牧业、材料保护、家庭和卫生领域控制和防治植物病原有害真菌的用途，以及用于减少植物及植物部分的霉菌毒素。
• [EN] COMPOUNDS AND METHODS<br/>[FR] COMPOSÉS ET MÉTHODES
  申请人：TEMPERO PHARMACEUTICALS INC

  公开号：WO2013019682A1

  公开（公告）日：2013-02-07

  The present invention relates to novel retinoid-related orphan receptor gamma (RORγ) modulators and their use in the treatment of diseases mediated by RORy.

  本发明涉及新型视黄醛酸相关孤儿受体γ（RORγ）调节剂及其在治疗由RORγ介导的疾病中的应用。