1-(3,5-二甲基-1H-吡咯-2-基)-1-乙酮 | 1500-93-2

• 分子结构分类: 有机化合物 - 有机氧化合物
• 中文名称: 1-(3,5-二甲基-1H-吡咯-2-基)-1-乙酮
• 中文别名: 1-(3,5-二甲基-1H-吡咯基)乙基-1-酮
• 英文名称: 1-(3,5-dimethyl-1H-pyrrol-2-yl)ethan-1-one
• 英文别名: 2-Acetyl-3,5-dimethyl-pyrrol；2,4-Dimethyl-5-acetyl-pyrrol；1-(3,5-dimethyl-1H-pyrrol-2-yl)ethanone
• CAS: 1500-93-2
• 化学式: C₈H₁₁NO
• mdl: MFCD00982312
• 分子量: 137.181
• InChiKey: KSZNMNSPWOIFPE-UHFFFAOYSA-N

物化性质

• 熔点：
  118 °C

计算性质

• 辛醇/水分配系数(LogP)：
  1.5
• 重原子数：
  10
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.375
• 拓扑面积：
  32.9
• 氢给体数：
  1
• 氢受体数：
  1

安全信息

• 海关编码：
  2933990090
• 安全说明：
  S24/25

SDS

Name:	1-(3 5-Dimethyl-1h-pyrrol-2-yl)ethan-1-one tech Material Safety Data Sheet
Synonym:	2-Acetyl-3,5-dimethylpyrrol
CAS:	1500-93-2

Section 1 - Chemical Product MSDS Name:1-(3 5-Dimethyl-1h-pyrrol-2-yl)ethan-1-one tech Material Safety Data Sheet
Synonym:2-Acetyl-3,5-dimethylpyrrol

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
1500-93-2	1-(3,5-Dimethyl-1H-pyrrol-2-yl)ethan-1		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# 1500-93-2: 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: brown
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 115 - 117 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: C8H11NO
Molecular Weight: 137

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Bases, strong oxidizing agents, amines.
Hazardous Decomposition Products:
Nitrogen oxides, carbon monoxide, carbon dioxide, acrid smoke and fumes.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 1500-93-2 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
1-(3,5-Dimethyl-1H-pyrrol-2-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# 1500-93-2: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 1500-93-2 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 1500-93-2 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-(3,5-二甲基-1H-吡咯-2-基)-1-乙酮 在 盐酸 、 乙醚 、 sodium nitrite 作用下， 生成 1-(4-hydroxyimino-3,5-dimethyl-4H-pyrrol-2-yl)-ethanone
  参考文献：
  名称：

  Kuester, Hoppe-Seyler's Zeitschrift fur Physiologische Chemie, 1922, vol. 121, p. 146

  摘要：

  DOI：
• 作为产物：
  描述：

  2,4-二甲基-3-乙酰基吡咯 生成 1-(3,5-二甲基-1H-吡咯-2-基)-1-乙酮
  参考文献：
  名称：

  Colacicchi, Atti della Accademia Nazionale dei Lincei, Classe di Scienze Fisiche, Matematiche e Naturali, Rendiconti, 1912, vol. <5>21, p. I 657

  摘要：

  DOI：

文献信息

• Copper‐Catalyzed Cope‐Type Hydroamination of Nonactivated Olefins toward Cyclic Nitrones: Scope, Mechanism, and Enantioselective Process Development
  作者：Mengru Zhang、Shuang Liu、Hexin Li、Yajing Guo、Na Li、Meihui Guan、Haroon Mehfooz、Jinbo Zhao、Qian Zhang

  DOI：10.1002/chem.201902683

  日期：2019.9.25

  remains underdeveloped. Herein we report the copper-catalyzed Cope-type hydroamination of oximes with pendant nonactivated olefins, which enables facile access to a series of five- and six-membered cyclic nitrones under mild conditions. In this study, heterocycle-tethered oximes were employed in the Cope-type hydroamination reaction for the first time. High enantioselectivity was achieved for carbon-tethered

  环状硝酮的催化合成，对于合成化学和相关领域而言是重要的功能分子类型，但仍未得到开发。在本文中，我们报告了铜与悬垂的非活化烯烃进行肟的铜催化的Cope型加氢胺化反应，这使得在温和条件下易于获得一系列五元和六元环状硝酮。在这项研究中，第一次将杂环系肟用于Cope型加氢胺化反应。碳连接的γ，δ-乙烯基肟实现了高对映选择性，从而提供了对映体富集的五元环硝酮。初步机理研究的结果表明，在大温度范围内，单核催化物种和统一的催化途径。
• Inhibitors of cyclin dependent kinases as anti-cancer agent
  申请人：——

  公开号：US20040132746A1

  公开（公告）日：2004-07-08

  The present invention relates to 2-substituted 4-heteroaryl-pyrimidines, their preparation, pharmaceutical compositions containing them and their use as inhibitors of cyclin-dependent kinases (CDKs) and hence their use in the treatment of proliferative disorders such as cancer, leukaemia, psoriasis and the like.

  本发明涉及2-取代的4-杂环芳基嘧啶、它们的制备、含有它们的药物组合物以及它们作为细胞周期依赖性激酶（CDKs）抑制剂的用途，因此可用于治疗增殖性疾病，如癌症、白血病、牛皮癣等。
• Organic compounds
  申请人：Adcock Claire

  公开号：US20090215776A1

  公开（公告）日：2009-08-27

  Compounds of formula I in free or salt or solvate form, where T 1 , T 2 , X, R a , R b , R 8 and R 9 have the meanings as indicated in the specification, are useful for treating inflammatory or obstructive airways, pulmonary hypertension, pulmonary fibrosis, liver fibrosis, muscle diseases and systemic skeletal disorders. Pharmaceutical compositions that contain the compounds and processes for preparing the compounds are also described.

  式I的化合物以自由形式、盐形式或溶剂合形式存在，其中T1、T2、X、Ra、Rb、R8和R9的含义如规范中所示，可用于治疗炎症或阻塞性气道、肺动脉高压、肺纤维化、肝纤维化、肌肉疾病和全身骨骼疾病。还描述了含有这些化合物的药物组合物和制备这些化合物的方法。
• Unraveling the Remarkable Influence of Substituents on the Emission Variation and Circularly Polarized Luminescence of Dinuclear Aluminum Triple-Stranded Helicates
  作者：Kodai Ueno、Yuto Konishi、Luxia Cui、Takunori Harada、Kohei Ishibashi、Takeru Konta、Atsuya Muranaka、Yoshio Hisaeda、Yu Hoshino、Toshikazu Ono

  DOI：10.1021/acs.inorgchem.4c00045

  日期：2024.4.8

  substituent variations on their structural and optical properties. Key findings revealed that the modification of methyl groups to the pyrrole positions significantly extended the conjugation system, resulting in a red shift in the absorption and emission spectra. Conversely, the modification of methyl groups at the methine positions due to steric hindrances increased the torsion angle of the ligands,

  本研究探索了使用铝的功能性染料的开发，重点关注铝基双核三链螺旋，并研究了取代基变化对其结构和光学性质的影响。主要发现表明，甲基对吡咯位置的修饰显着扩展了共轭系统，导致吸收和发射光谱发生红移。相反，由于空间位阻，次甲基位置上的甲基基团的修饰增加了配体的扭转角，导致吸收和发射光谱的蓝移。所有配合物的一个共同特征是，在激发态下，三个配体之一经历了显着的结构松弛。这导致了明显的斯托克斯位移和最小的光谱重叠与高光致发光行为。此外，我们的研究通过分析所得对映体的手性光学性质，包括其圆二色性和圆偏振发光，扩展到新合成的配合物的光学分辨率。这些见解为新型铝基功能染料的设计和应用提供了宝贵的贡献，可能影响从材料科学到光电子学的一系列领域。
• Treibs; Fritz, Justus Liebigs Annalen der Chemie, 1958, vol. 611, p. 162,188
  作者：Treibs、Fritz

  DOI：——

  日期：——

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