4-甲酸-2,5-二甲基-1H-吡咯-3-羧酸甲酯 | 175205-91-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡咯
• 中文名称: 4-甲酸-2,5-二甲基-1H-吡咯-3-羧酸甲酯
• 中文别名: 4-甲酰-2,5-二甲基-1H-吡咯-3-羧酸甲酯
• 英文名称: 4-formyl-2,5-dimethyl-pyrrole-3-carboxylic acid methyl ester
• 英文别名: 4-Formyl-2,5-dimethyl-pyrrol-3-carbonsaeure-methylester；methyl 4-formyl-2,5-dimethyl-1H-pyrrole-3-carboxylate
• CAS: 175205-91-1
• 化学式: C₉H₁₁NO₃
• mdl: MFCD00203870
• 分子量: 181.191
• InChiKey: OHVCRNQTGBXAPW-UHFFFAOYSA-N

物化性质

• 熔点：
  160 °C
• 沸点：
  386.7±42.0 °C(Predicted)
• 密度：
  1.209±0.06 g/cm3(Predicted)
• 稳定性/保质期：
  避氧化物

计算性质

• 辛醇/水分配系数(LogP)：
  0.8
• 重原子数：
  13
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.333
• 拓扑面积：
  59.2
• 氢给体数：
  1
• 氢受体数：
  3

安全信息

• 危险品标志：
  Xi
• 安全说明：
  S26,S37/39
• 危险类别码：
  R36/37/38
• 海关编码：
  2933990090

SDS

Name:	Methyl 4-formyl-2 5-dimethyl-1h-pyrrole-3-carboxylate 97% Material Safety Data Sheet
Synonym:
CAS:	175205-91-1

Section 1 - Chemical Product MSDS Name:Methyl 4-formyl-2 5-dimethyl-1h-pyrrole-3-carboxylate 97% Material Safety Data Sheet
Synonym:

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
175205-91-1	Methyl 4-formyl-2,5-dimethyl-1H-pyrrol	97%	unlisted

Hazard Symbols: XI
Risk Phrases: 36/37/38

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Irritating to eyes, respiratory system and skin.
Potential Health Effects
Eye:
Causes eye irritation.
Skin:
Causes skin irritation. May be harmful if absorbed through the skin.
Ingestion:
May cause irritation of the digestive tract. May be harmful if swallowed.
Inhalation:
Causes 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. If not breathing, give artificial respiration. If breathing is difficult, give oxygen. Get medical aid.
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:
Facilities storing or utilizing this material should be equipped with an eyewash facility and a safety shower. Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 175205-91-1: 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: 179 - 181 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: C9H11NO3
Molecular Weight: 181

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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# 175205-91-1 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
Methyl 4-formyl-2,5-dimethyl-1H-pyrrole-3-carboxylate - 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: XI
Risk Phrases:
R 36/37/38 Irritating to eyes, respiratory system
and skin.
Safety Phrases:
S 26 In case of contact with eyes, rinse immediately
with plenty of water and seek medical advice.
S 37/39 Wear suitable gloves and eye/face
protection.
WGK (Water Danger/Protection)
CAS# 175205-91-1: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 175205-91-1 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 175205-91-1 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：

  4-甲酸-2,5-二甲基-1H-吡咯-3-羧酸甲酯 、 氰乙酸乙酯 在 乙醇 、 盐酸甲胺 、 sodium carbonate 作用下， 生成 2-cyano-3-(4-methoxycarbonyl-2,5-dimethyl-pyrrol-3-yl)-acrylic acid ethyl ester
  参考文献：
  名称：

  Fischer; Elhardt, Hoppe-Seyler´s Zeitschrift für physiologische Chemie, 1939, vol. 256, p. 61,82

  摘要：

  DOI：
• 作为产物：
  描述：

  2,5-二氯吡咯-3-羧酸甲酯 在 盐酸 、 乙醚 、 氢氰酸 作用下， 生成 4-甲酸-2,5-二甲基-1H-吡咯-3-羧酸甲酯
  参考文献：
  名称：

  Fischer; Elhardt, Hoppe-Seyler's Zeitschrift fur Physiologische Chemie, 1939, vol. 257, p. 61,100

  摘要：

  DOI：

文献信息

• Chemical compounds
  申请人：——

  公开号：US20040171623A1

  公开（公告）日：2004-09-02

  The invention relates to a compound of formula (1)(A chemical formula should be inserted here—please see paper copy enclosed) wherein Q is —CO— or —C(R 4 )(R 5 )— (wherein R 4 is a hydrogen atom or C 1-4 alkyl and R 5 is a hydrogen atom or hydroxy group) and Ar is a 5- to 10-membered aromatic ring system wherein up to 4 ring atoms may be heteroatoms independently selected from nitrogen, oxygen and sulphur, the ring system being optionally substituted by one or more substituents as defined in the specification. It also relates to methods of preparing, pharmaceutical compositions containing and methods of using the compound of the formula (1), particularly in the modulation of autoimmune disease. 1

  本发明涉及一种式为（1）的化合物（化学式应在此处插入-请参见附上的纸质副本），其中Q为-CO-或-C（R4）（R5）-（其中R4为氢原子或C1-4烷基，R5为氢原子或羟基），Ar为一个5-至10-成员的芳香环系统，其中最多4个环原子可以是氮、氧和硫的杂原子，该环系统可以被定义在规范中的一种或多种取代基替换。本发明还涉及制备该式（1）化合物的方法，含有该化合物的药物组合物以及使用该化合物的方法，特别是在自身免疫性疾病的调节中。
• Chemical Compounds
  申请人：Reynolds Rachel Heulwen

  公开号：US20080153855A1

  公开（公告）日：2008-06-26

  The invention relates to a compound of formula (1) in which Q is —CO— or —C(R 4 )(R 5 )—, where R 4 is a hydrogen atom or C 1-4 alkyl and R 5 is a hydrogen atom or hydroxy group; and Ar is a 5- to 10-membered aromatic ring system where up to 4 ring atoms may be heteroatoms independently selected from nitrogen, oxygen and sulphur, the ring system being optionally substituted by one or more substituents as defined in the specification. It also relates to methods of preparing, pharmaceutical compositions containing and methods of using the compound of the formula (1), particularly in the modulation of autoimmune disease.

  本发明涉及一种化合物，其化学式为（1），其中Q为—CO—或—C（R4）（R5）—，其中R4为氢原子或C1-4烷基，R5为氢原子或羟基；Ar为一个5-到10-成员的芳香环系，其中最多4个环原子可以是氮、氧和硫的杂原子，该环系可以被定义在规范中的一个或多个取代基所取代。本发明还涉及制备方法、含有该化合物的药物组合物以及使用该化合物的方法，特别是在自身免疫性疾病的调节方面。
• PYRROL-1-YL BENZOIC ACID DERIVATIVES USEFUL AS MYC INHIBITORS
  申请人：DANA-FARBER CANCER INSTITUTE, INC.

  公开号：US20150291521A1

  公开（公告）日：2015-10-15

  The present invention provides compounds of Formula (I-A), (I-B), and (I-C), pharmaceutically acceptable salts thereof, and pharmaceutical compositions thereof. Compounds of the present invention are useful for inhibiting Myc (e.g., c-Myc) activity. The present invention further provides methods of using the compounds described herein for treating Myc-mediated disorders (e.g., cancer and other proliferative diseases). The present invention also provides assays for identifying Myc inhibitors.

  本发明提供了公式(I-A)、(I-B)和(I-C)的化合物，其药学上可接受的盐以及其制药组合物。本发明的化合物可用于抑制Myc（例如c-Myc）的活性。本发明还提供了使用本文所描述的化合物治疗Myc介导的疾病（例如癌症和其他增殖性疾病）的方法。本发明还提供了用于鉴定Myc抑制剂的检测方法。
• Compositions and methods for treating neoplasia, inflammatory disease and other disorders
  申请人：Dana-Farber Cancer Institute, Inc.

  公开号：US10407441B2

  公开（公告）日：2019-09-10

  The invention features compositions and methods for treating or preventing a neoplasia. More specifically, the invention provides compositions and methods for disrupting the interaction of a BET family polypeptide comprising a bromodomain with chromatin (e.g., disrupting a bromodomain interaction with an acetyl-lysine modification present on a histone N-terminal tail).

  本发明的特点是治疗或预防肿瘤的组合物和方法。 更具体地说，本发明提供了破坏包含溴多聚酶链的 BET 家族多肽与染色质相互作用的组合物和方法（例如，破坏溴多聚酶链与存在于组蛋白 N 端尾上的乙酰-赖氨酸修饰的相互作用）。
• Compositions and methods for treating leukemia
  申请人：Dana-Farber Cancer Institute, Inc.

  公开号：US10676484B2

  公开（公告）日：2020-06-09

  The invention provides compositions, methods, and kits for the treatment of acute myeloid leukemia in a subject.

  本发明提供了用于治疗受试者急性髓性白血病的组合物、方法和试剂盒。