1-(3-溴甲基)苯基-吡咯 | 112596-36-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡咯
• 中文名称: 1-(3-溴甲基)苯基-吡咯
• 中文别名: 1-[(3-溴甲基)苯基]-1H-吡咯
• 英文名称: 1-(3-(bromomethyl)phenyl)-1H-pyrrole
• 英文别名: 1-[3-(Bromomethyl)phenyl]-1H-pyrrole；1-[3-(bromomethyl)phenyl]pyrrole
• CAS: 112596-36-8
• 化学式: C₁₁H₁₀BrN
• 分子量: 236.111
• InChiKey: YMWNCAQFJODGRZ-UHFFFAOYSA-N

物化性质

• 熔点：
  54 °C
• 沸点：
  325.6±25.0 °C(Predicted)
• 密度：
  1.34±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.9
• 重原子数：
  13
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.09
• 拓扑面积：
  4.9
• 氢给体数：
  0
• 氢受体数：
  0

安全信息

• 危险品标志：
  C
• 危险类别码：
  R34
• 海关编码：
  2933990090

SDS

Name:	1-[3-(Bromomethyl)phenyl]-1h-pyrrole 97% Material Safety Data Sheet
Synonym:
CAS:	112596-36-8

Section 1 - Chemical Product MSDS Name:1-[3-(Bromomethyl)phenyl]-1h-pyrrole 97% Material Safety Data Sheet
Synonym:

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
112596-36-8	1-[3-(Bromomethyl)phenyl]-1H-pyrrole	97%	unlisted

Hazard Symbols: C
Risk Phrases: 34

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Causes burns.
Potential Health Effects
Eye:
Causes eye burns.
Skin:
Causes skin burns.
Ingestion:
Causes gastrointestinal tract burns.
Inhalation:
Causes chemical burns to the respiratory tract.
Chronic:
Not available.

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Section 4 - FIRST AID MEASURES
Eyes: Immediately flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid immediately.
Skin:
Get medical aid immediately. Immediately flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes.
Ingestion:
Do not induce vomiting. Get medical aid immediately.
Inhalation:
Get medical aid immediately. Remove from exposure and move to fresh air immediately. If not breathing, give artificial respiration. If breathing is difficult, give oxygen.
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 foam, dry chemical, or carbon dioxide.

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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:
Do not breathe dust, vapor, mist, or gas. Do not get in eyes, on skin, or on clothing. Use only in a chemical fume hood.
Storage:
Store in a cool, dry place. Store in a tightly closed container.
Corrosives area. Store under an inert atmosphere.

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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# 112596-36-8: 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: Not available.
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 47 - 50 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: C11H10BrN
Molecular Weight: 236.11

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Oxidizing agents, reducing agents, acids, bases.
Hazardous Decomposition Products:
Nitrogen oxides, carbon monoxide, carbon dioxide, hydrogen bromide, bromine.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 112596-36-8 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
1-[3-(Bromomethyl)phenyl]-1H-pyrrole - 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
Shipping Name: CORROSIVE SOLID, ACIDIC, ORGANIC, N.O.S.*
Hazard Class: 8
UN Number: 3261
Packing Group: III
IMO
Shipping Name: CORROSIVE SOLID, ACIDIC, ORGANIC, N.O.S.
Hazard Class: 8
UN Number: 3261
Packing Group: III
RID/ADR
Shipping Name: CORROSIVE SOLID, ACIDIC, ORGANIC, N.O.S.
Hazard Class: 8
UN Number: 3261
Packing group: III

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Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: C
Risk Phrases:
R 34 Causes burns.
Safety Phrases:
S 26 In case of contact with eyes, rinse immediately
with plenty of water and seek medical advice.
S 36/37/39 Wear suitable protective clothing, gloves
and eye/face protection.
S 45 In case of accident or if you feel unwell, seek
medical advice immediately (show the label where
possible).
WGK (Water Danger/Protection)
CAS# 112596-36-8: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 112596-36-8 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 112596-36-8 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-溴甲基)苯基-吡咯 在 氢氧化钾 、 硫酸 、 乙二醇 作用下， 以 乙醇 为溶剂， 反应 21.0h， 生成 methyl 3-pyrrol-1-ylphenylacetate
  参考文献：
  名称：

  吡咯-1-基苯甲酸和吡咯-1-基苯基乙酸的某些酰肼抑制铜依赖性胺氧化酶。

  摘要：

  制备了一些吡咯-1-基苯甲酸和吡咯-1-基苯乙酸的酰肼，并测试了它们对铜依赖性胺氧化酶（Cu-AOs）和FAD单胺氧化酶（MAOs）活性的影响。该化合物不是Cu-AO酶的底物，而是充当非竞争性抑制剂。吡咯-1-基苯基乙酸的酰肼对血浆胺氧化酶具有高度特异性（Ki = 0.5-1 microM）。相反，所有酰肼均是MAO活性的弱抑制剂。与酰肼衍生物一起孵育导致Cu-AOs的不可逆失活。因此，抑制意味着两个不同的步骤。第一个是酶抑制剂复合物的快速形成，并通过透析逆转。第二步，复合体不可逆转地转化，

  DOI：

  10.1021/jm00399a021
• 作为产物：
  描述：

  [3-(1H-吡咯-1-基)苯基]甲醇 在 三溴化磷 作用下， 以 乙醚 为溶剂， 反应 4.0h， 以95%的产率得到1-(3-溴甲基)苯基-吡咯
  参考文献：
  名称：

  吡咯-1-基苯甲酸和吡咯-1-基苯基乙酸的某些酰肼抑制铜依赖性胺氧化酶。

  摘要：

  制备了一些吡咯-1-基苯甲酸和吡咯-1-基苯乙酸的酰肼，并测试了它们对铜依赖性胺氧化酶（Cu-AOs）和FAD单胺氧化酶（MAOs）活性的影响。该化合物不是Cu-AO酶的底物，而是充当非竞争性抑制剂。吡咯-1-基苯基乙酸的酰肼对血浆胺氧化酶具有高度特异性（Ki = 0.5-1 microM）。相反，所有酰肼均是MAO活性的弱抑制剂。与酰肼衍生物一起孵育导致Cu-AOs的不可逆失活。因此，抑制意味着两个不同的步骤。第一个是酶抑制剂复合物的快速形成，并通过透析逆转。第二步，复合体不可逆转地转化，

  DOI：

  10.1021/jm00399a021

文献信息

• [EN] METHOD OF MAKING IMIDAZOAZEPINONE COMPOUNDS<br/>[FR] PROCÉDÉ DE FABRICATION DE COMPOSÉS IMIDAZOAZÉPINONES
  申请人：EISAI E & D MAN CO LTD

  公开号：WO2009070305A1

  公开（公告）日：2009-06-04

  A method of making a compound of Formula I: is carried out by (a) providing a compound of Formula (II) or (III): wherein ring A is C3-14 aryl or C3-14 heteroaryl such as phenyl or furanyl, and then (b) combining the compound of Formula (II) or (III) with an acid to produce a compound of Formula I.

  通过以下步骤制备化合物I的方法：(a)提供化合物II或III：其中环A为C3-14芳基或C3-14杂芳基，如苯基或呋喃基；然后(b)将化合物II或III与酸结合以产生化合物I。
• Alpha-helical mimetics
  申请人：Lessene Guillaume Laurent

  公开号：US20080153802A1

  公开（公告）日：2008-06-26

  Benzoyl urea derivatives that are alpha helical peptides mimetics that mimic BH3-only proteins, compositions containing them, their conjugation to cell-targeting-moieties, and their use in the regulation of cell death are disclosed. The benzoyl urea derivatives are capable of binding to and neutralizing pro-survival Bcl-2 proteins. Use of benzoyl urea derivatives in the treatment and/or prophylaxis of diseases or conditions associated with deregulation of cell death are also described.

  公开了模拟α螺旋肽的苯甲酰脲衍生物，这些衍生物模拟BH3-仅蛋白，含有它们的组合物，它们与细胞靶向基团的结合，以及它们在调节细胞死亡中的用途。苯甲酰脲衍生物能够结合并中和促生存的Bcl-2蛋白。还描述了在治疗和/或预防与细胞死亡失调相关的疾病或症状中使用苯甲酰脲衍生物。
• DIPEPTIDYL PEPTIDASE INHIBITORS
  申请人：Feng Jun

  公开号：US20090275750A1

  公开（公告）日：2009-11-05

  Methods of making compounds of the formula (I) wherein the variables are as defined herein. Also, methods of making compounds that may be used to inhibit dipeptidyl peptidase.

  制备公式（I）化合物的方法，其中变量如本文所述定义。另外，还提供了用于制备可能用于抑制二肽基肽酶的化合物的方法。
• Multistep Continuous-Flow Synthesis in Medicinal Chemistry: Discovery and Preliminary Structure-Activity Relationships of CCR8 Ligands
  作者：Trine P. Petersen、Sahar Mirsharghi、Pia C. Rummel、Stefanie Thiele、Mette M. Rosenkilde、Andreas Ritzén、Trond Ulven

  DOI：10.1002/chem.201204350

  日期：2013.7.8

  A three‐step continuous‐flow synthesis system and its application to the assembly of a new series of chemokine receptor ligands directly from commercial building blocks is reported. No scavenger columns or solvent switches are necessary to recover the desired test compounds, which were obtained in overall yields of 49–94 %. The system is modular and flexible, and the individual steps of the sequence

  报道了一种三步连续流合成系统及其在直接从商业构件中组装新系列趋化因子受体配体中的应用。无需使用清除柱或溶剂转换即可回收所需的测试化合物，这些化合物的总产率为49-94％。该系统是模块化且灵活的，该序列的各个步骤可以互换使用，并具有相似的结果，从而扩展了化学反应的范围。生物学评估证实了该趋化因子CCR8受体的活性，并提供了该新配体系列的初始结构-活性-关系（SAR）信息，其中最有效的成员显示了全激动剂活性，单位为纳摩尔浓度。据我们所知，
• RENIN INHIBITORS
  申请人：Gwaltney Stephen L.

  公开号：US20100137310A1

  公开（公告）日：2010-06-03

  The invention provides compounds, pharmaceutical compositions, kits, method of preparing, and method of using the compounds which exhibit renin and other S9 proteases activities and consist of the formula:—wherein the variables are as defined herein.

  这项发明提供了一种具有肾素和其他S9蛋白酶活性的化合物、药物组合物、试剂盒、制备方法和使用该化合物的方法，其化学式为：—其中变量如本文所定义。