3-[(2-溴乙酰基)氨基]噻吩-2-羧酸甲酯 | 227958-47-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 噻吩类
• 中文名称: 3-[(2-溴乙酰基)氨基]噻吩-2-羧酸甲酯
• 英文名称: 3-(2-bromoacetylamino)thiophene-2-carboxylic acid methyl ester
• 英文别名: Methyl 3-[(2-bromoacetyl)amino]thiophene-2-carboxylate
• CAS: 227958-47-6
• 化学式: C₈H₈BrNO₃S
• 分子量: 278.126
• InChiKey: FGZGLXSVAJXQTR-UHFFFAOYSA-N

物化性质

• 熔点：
  91 °C

计算性质

• 辛醇/水分配系数(LogP)：
  2.3
• 重原子数：
  14
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  83.6
• 氢给体数：
  1
• 氢受体数：
  4

安全信息

• 安全说明：
  S26,S36/37/39
• 危险类别码：
  R36/37/38
• 海关编码：
  2934999090

SDS

Name:	Methyl 3-[(2-bromoacetyl)amino]thiophene-2-carboxylate tech Material Safety Data Sheet
Synonym:
CAS:	227958-47-6

Section 1 - Chemical Product MSDS Name:Methyl 3-[(2-bromoacetyl)amino]thiophene-2-carboxylate tech Material Safety Data Sheet
Synonym:

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
227958-47-6	Methyl 3-[(2-bromoacetyl)amino]thiophe		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# 227958-47-6: 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: 89 - 91 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: C8H8BrNO3S
Molecular Weight: 278

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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, bases, amines.
Hazardous Decomposition Products:
Nitrogen oxides, carbon monoxide, oxides of sulfur, carbon dioxide, hydrogen bromide, acrid smoke and fumes, bromine.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 227958-47-6 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
Methyl 3-[(2-bromoacetyl)amino]thiophene-2-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# 227958-47-6: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 227958-47-6 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 227958-47-6 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：

  3-[(2-溴乙酰基)氨基]噻吩-2-羧酸甲酯 在 4-二甲氨基吡啶 、 碳酸二(2-吡啶)酯 、 三乙胺 、 sodium hydroxide 作用下， 以 四氢呋喃 为溶剂， 反应 5.0h， 生成 3-[2-(4-bromophenylsulfanyl)acetylamino]thiophene-2-carboxylic acid dimethylamide
  参考文献：
  名称：

  The discovery of inhibitors of Fas-mediated cell death pathway using the combined computational method

  摘要：

  In this study, pharmacophore and 3D-QSAR models were developed for analogues of 3-substituted-benzofuran-2-carboxylate as inhibitors of Fas-mediated cell death pathways. Our pharmacophore model has good correspondence with experimental results and can explain the variance in biological activities coherently with respect to the structure of the data set compounds. The predictive power for our synthesized compounds were 0.96 for the pharmacophore model, 0.58 for the comparative molecular field analysis (CoMFA) model, and 0.57 for the comparative molecular similarity analysis (CoMSIA) model. (C) 2013 The Authors. Published by Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2013.07.018
• 作为产物：
  描述：

  3-氨基-2-噻吩甲酸甲酯 、 溴乙酰溴 在 三乙胺 作用下， 以 四氢呋喃 为溶剂， 生成 3-[(2-溴乙酰基)氨基]噻吩-2-羧酸甲酯
  参考文献：
  名称：

  The discovery of inhibitors of Fas-mediated cell death pathway using the combined computational method

  摘要：

  In this study, pharmacophore and 3D-QSAR models were developed for analogues of 3-substituted-benzofuran-2-carboxylate as inhibitors of Fas-mediated cell death pathways. Our pharmacophore model has good correspondence with experimental results and can explain the variance in biological activities coherently with respect to the structure of the data set compounds. The predictive power for our synthesized compounds were 0.96 for the pharmacophore model, 0.58 for the comparative molecular field analysis (CoMFA) model, and 0.57 for the comparative molecular similarity analysis (CoMSIA) model. (C) 2013 The Authors. Published by Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2013.07.018

文献信息

• [EN] PIPERAZINE DERIVATIVES USEFUL AS HYPOGLYCEMIC AGENTS<br/>[FR] DERIVES DE PIPERAZINE POUVANT ETRE UTILISES COMME AGENTS HYPOGLYCEMIQUES
  申请人：SHAMAN PHARMACEUTICALS, INC.

  公开号：WO1999031096A1

  公开（公告）日：1999-06-24

  (EN) Piperazine derivatives useful as antihyperglycemic agents, pharmaceutical compositions comprising the piperazine derivatives and methods for their use are described. The piperazine derivatives are useful for the treatment of insulin-dependent diabetes mellitus (IDDM or Type I) and non-insulin dependent diabetes mellitus (NIDDM or Type II).(FR) L'invention concerne des dérivés de pipérazine présentant une grande utilité comme agents antihyperglycémiques. L'invention traite également de compositions pharmaceutiques comprenant des dérivés de pipérazine et des procédés d'utilisation de ces derniers. Les dérivés de pipérazine permettent de traiter le diabète sucré insulinodépendant (ou de type I) et le diabète sucré non insulinodépendant (ou de type II).
• [EN] USE OF AMINOTHIOPHENE DERIVATIVE FOR PREVENTING OR TREATING ISCHEMIC DISEASES<br/>[FR] UTILISATION D'UN DÉRIVÉ D'AMINOTHIOPHÈNE POUR PRÉVENIR OU TRAITER DES MALADIES ISCHÉMIQUES
  申请人：KOREA RES INST CHEM TECH

  公开号：WO2008140214A1

  公开（公告）日：2008-11-20

  [EN] The present invention relates to a use of a novel aminothiophene derivative for preventing or treating an ischemic disease, a composition for preventing or treating an ischemic disease comprising said derivative, and a method of preventing or treating an ischemic disease in a mammal comprising administering to the mammal said derivative.
  [FR] La présente invention concerne l'utilisation d'un nouveau dérivé d'aminothiophène pour prévenir ou traiter une maladie ischémique, une composition servant à prévenir ou à traiter une maladie ischémique et comprenant ledit dérivé, ainsi qu'une méthode de prévention ou de traitement d'une maladie ischémique chez un mammifère, qui consiste à administrer ledit dérivé au mammifère.
• The discovery of inhibitors of Fas-mediated cell death pathway using the combined computational method
  作者：Seo Hee Jung、Ji Hee Suh、Eun Hee Kim、Jun Tae Kim、Seung-Eun Yoo、Nam Sook Kang

  DOI：10.1016/j.bmcl.2013.07.018

  日期：2013.9

  In this study, pharmacophore and 3D-QSAR models were developed for analogues of 3-substituted-benzofuran-2-carboxylate as inhibitors of Fas-mediated cell death pathways. Our pharmacophore model has good correspondence with experimental results and can explain the variance in biological activities coherently with respect to the structure of the data set compounds. The predictive power for our synthesized compounds were 0.96 for the pharmacophore model, 0.58 for the comparative molecular field analysis (CoMFA) model, and 0.57 for the comparative molecular similarity analysis (CoMSIA) model. (C) 2013 The Authors. Published by Elsevier Ltd. All rights reserved.