N2,n2-二乙基-3,4,5-三甲基-1H-吡咯-2-羧酰胺 | 58803-92-2

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 中文名称: N2,n2-二乙基-3,4,5-三甲基-1H-吡咯-2-羧酰胺
• 英文名称: N,N-diethyl-3,4,5-trimethylpyrrole-2-carboxamide
• 英文别名: 3,4,5-trimethyl-pyrrole-2-carboxylic acid diethylamide；N,N-Diethyl-3,4,5-trimethylpyrrol-2-carboxamid；N,N-diethyl-3,4,5-trimethyl-1H-pyrrole-2-carboxamide
• CAS: 58803-92-2
• 化学式: C₁₂H₂₀N₂O
• mdl: MFCD00174099
• 分子量: 208.304
• InChiKey: BJFUEJMWVBADGW-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.4
• 重原子数：
  15
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.583
• 拓扑面积：
  36.1
• 氢给体数：
  1
• 氢受体数：
  1

安全信息

• 安全说明：
  S24/25

SDS

Name:	N2 N2-Diethyl-3 4 5-trimethyl-1H-pyrrole-2-carboxamide 97% Material Safety Data Sheet
Synonym:	N,N-Diethyl-(3,4,5-trimethylpyrrol-2-yl)acetamid
CAS:	58803-92-2

Section 1 - Chemical Product MSDS Name:N2 N2-Diethyl-3 4 5-trimethyl-1H-pyrrole-2-carboxamide 97% Material Safety Data Sheet
Synonym:N,N-Diethyl-(3,4,5-trimethylpyrrol-2-yl)acetamid

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
58803-92-2	N2,N2-Diethyl-3,4,5-trimethyl-1H-pyrro	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# 58803-92-2: 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: white
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 113 - 115 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: C12H20N2O
Molecular Weight: 208

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
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# 58803-92-2 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
N2,N2-Diethyl-3,4,5-trimethyl-1H-pyrrole-2-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# 58803-92-2: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 58803-92-2 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 58803-92-2 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

• 作为产物：
  描述：

  3-methyl-2,4-hexanedione 、 N,N-diethyloximinoacetoacetamide 在 溶剂黄146 、 锌 作用下， 反应 0.25h， 以46.4%的产率得到N2,n2-二乙基-3,4,5-三甲基-1H-吡咯-2-羧酰胺
  参考文献：
  名称：

  Mechanism of the formation of N,N-dialkyl-2-pyrrolecarboxamides from 1,3-diketones and N,N-dialkyloximinoacetoacetamides

  摘要：

  DOI：

  10.1021/jo00227a010

文献信息

• PAINE, JOHN B. , III;BROUGH, JONATHAN R.;BULLER, KATHY K.;ERIKSON, ERIKA +, J. ORG. CHEM., 52,(1987) N 18, 3993-3997
  作者：PAINE, JOHN B. , III、BROUGH, JONATHAN R.、BULLER, KATHY K.、ERIKSON, ERIKA +

  DOI：——

  日期：——
• Small Molecule Sensitization of BAX Activation for Induction of Cell Death
  申请人：Dana-Farber Cancer Institute, Inc.

  公开号：US20200172530A1

  公开（公告）日：2020-06-04

  Provided herein are compositions comprising a compound of Formulas I, II, or III, and compositions a compound comprising a moiety of Formula IV, which are useful for sensitizing and/or activating pro-apoptotic activity of BAX. Methods of treating diseases associated with BAX (e.g., cancer) and methods of identifying compounds which sensitize and/or activate the pro-apoptotic activity of a BAX polypeptide are also provided.
• Mechanism of the formation of N,N-dialkyl-2-pyrrolecarboxamides from 1,3-diketones and N,N-dialkyloximinoacetoacetamides
  作者：John B. Paine、Jonathan R. Brough、Kathy K. Buller、Erika E. Erikson、David Dolphin

  DOI：10.1021/jo00227a010

  日期：1987.9

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