2-溴-1-[5-(2-吡啶基)-2-噻吩基]-1-乙酮 | 306935-06-8

• 物质功能分类: 医药中间体 - 杂环化合物 - 噻吩类化合物
• 分子结构分类: 有机化合物 - 有机氧化合物
• 中文名称: 2-溴-1-[5-(2-吡啶基)-2-噻吩基]-1-乙酮
• 中文别名: 2-溴-1-[5-(2-吡啶基)-2-噻吩]-1-乙酮
• 英文名称: 2-bromo-1-[5-(2-pyridinyl)-2-thienyl]-1-ethanone
• 英文别名: 2-bromo-1-(5-pyridin-2-yl-thiophen-2-yl)-ethanone；2-bromo-1-[5-(2-pyridinyl)-thien-2-yl]-1-ethanone；2-bromo-1-(5-pyridin-2-yl-2-thienyl)ethanone；2-bromo-1-(5-pyridin-2-ylthiophen-2-yl)ethanone
• CAS: 306935-06-8
• 化学式: C₁₁H₈BrNOS
• 分子量: 282.161
• InChiKey: MJDNWZQQRFCXRU-UHFFFAOYSA-N

物化性质

• 熔点：
  123 °C
• 沸点：
  421.7±40.0 °C(Predicted)
• 密度：
  1.549±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3
• 重原子数：
  15
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.09
• 拓扑面积：
  58.2
• 氢给体数：
  0
• 氢受体数：
  3

安全信息

• 危险等级：
  IRRITANT
• 危险品标志：
  Xi
• 安全说明：
  S26,S36/37/39
• 危险类别码：
  R36/37/38
• 海关编码：
  2934999090

SDS

Name:	2-Bromo-1-[5-(2-pyridinyl)-2-thienyl]-1-ethanone 97% Material Safety Data Sheet
Synonym:
CAS:	306935-06-8

Section 1 - Chemical Product MSDS Name:2-Bromo-1-[5-(2-pyridinyl)-2-thienyl]-1-ethanone 97% Material Safety Data Sheet
Synonym:

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
306935-06-8	2-Bromo-1-[5-(2-pyridinyl)-2-thienyl]-	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# 306935-06-8: 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: brown
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 122 - 123 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: C11H8BrNOS
Molecular Weight: 282.16

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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, amines, bases.
Hazardous Decomposition Products:
Carbon monoxide, oxides of nitrogen, oxides of sulfur, carbon dioxide, hydrogen bromide, bromine.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 306935-06-8 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
2-Bromo-1-[5-(2-pyridinyl)-2-thienyl]-1-ethanone - 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# 306935-06-8: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 306935-06-8 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 306935-06-8 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：

  2-溴-1-[5-(2-吡啶基)-2-噻吩基]-1-乙酮 在 potassium carbonate 、 一水合肼 作用下， 以 1,4-二氧六环 、 N-甲基吡咯烷酮 、 乙醇 为溶剂， 反应 2.0h， 生成
  参考文献：
  名称：

  EP2518072

  摘要：

  公开号：

文献信息

• Synthesis and structure–activity relationship of aminoarylthiazole derivatives as correctors of the chloride transport defect in cystic fibrosis
  作者：Emanuela Pesce、Marta Bellotti、Nara Liessi、Sara Guariento、Gianluca Damonte、Elena Cichero、Andrea Galatini、Annalisa Salis、Ambra Gianotti、Nicoletta Pedemonte、Olga Zegarra-Moran、Paola Fossa、Luis J.V. Galietta、Enrico Millo

  DOI：10.1016/j.ejmech.2015.05.030

  日期：2015.6

  targeted by small molecules called generically correctors and potentiators, respectively. Aminoarylthiazoles (AATs) represent an interesting class of compounds that includes molecules with dual activity, as correctors and potentiators. With the aim to improve the activity profile of AATs, we have now designed and synthesized a library of novel compounds in order to establish an initial SAR that may provide

  囊性纤维化跨膜电导调节剂 (CFTR) 是存在于上皮细胞膜中的氯离子通道。影响CFTR的突变基因导致囊性纤维化（CF），一种多器官严重疾病。最常见的 CF 突变 F508del 会损害 CFTR 蛋白的加工和活性（门控）。其他突变，如 G551D，只会导致门控缺陷。加工和门控缺陷可以分别被称为一般校正剂和增强剂的小分子作为目标。氨基芳基噻唑 (AAT) 代表了一类有趣的化合物，包括具有双重活性的分子，作为校正剂和增强剂。为了改善 AAT 的活性特征，我们现在设计并合成了一个新化合物库，以建立一个初始 SAR，该 SAR 可以提供有关对救援活动有益或有害的化学基团的指示。使用功能测定法在表达 CFBE41o 的 F508del-CFTR 中测试了新化合物作为校正剂和增强剂。双重活性化合物 AAT-如图 4a 所示，当与校正剂 VX-809 组合时，其特征在于提高的功效和显着的协同作用。此外，通过计算方法，已检测到核苷酸结合域
• 2-Amido-thiazole-based compounds exhibiting ATP-utilizing enzyme inhibitory activity, and compositions, and uses thereof
  申请人：Dickson K. John

  公开号：US20060052416A1

  公开（公告）日：2006-03-09

  2-Amido-4-substituted-aryl-thiazole-based compounds exhibiting ATP-utilizing enzyme inhibitory activity, methods of using compounds exhibiting ATP-utilizing enzyme inhibitory activity, and compositions comprising compounds exhibiting ATP-utilizing enzyme inhibitory activity, are disclosed.

  基于2-氨基-4-取代芳基噻唑的化合物展现出ATP利用酶抑制活性，公开了利用展现出ATP利用酶抑制活性的化合物的方法，以及包含展现出ATP利用酶抑制活性的化合物的组合物。
• [EN] 1- (2H-PYRAZOL -3-YL) -3YL) {4-`1- (BENZOYL) -PIPERIDIN-4-YLMETHYL!-PHENYL}-UREA DERIVATIVES AND RELATED COMPOUNDS AS INHBITORS OF P38 KINASE AND/OR TNF INHIBITORS FOR THE TREATMENT OF IMFLAMMATIONS<br/>[FR] DERIVES DE 1-(2H-PYRAZOL-3-YL)-3-{4-`1-(BENZOYL)-PIPERIDIN-4-YLMETHYL!-PHENYL}-UREE ET COMPOSES ASSOCIES UTILISES COMME INHIBITEURS DE LA KINASE P38 ET/OU COMME INHIBITEURS DU FACTEUR DE NECROSE TUMORALE (TNF) DANS LE TRAITEMENT DES INFLAMMATIONS
  申请人：AVENTIS PHARMA INC

  公开号：WO2004100946A1

  公开（公告）日：2004-11-25

  The present invention provides compounds of Formula (I) Wherein ( ) is an optional ethylene bridge; R1 is alkyl, cycloalkyl, aryl or aryl substituted with one or more substituents selected from alkyl, alkoxy and amino, or R1 is pyridyl or pyridyl substituted with one or more substituents selected from alkyl, alkoxy and amino; R2 is optionally substituted alkyl, alkoxyalkyl, optionally substituted cycloalkylalkyl, arylalkyl, or R2 is arylalkyl substituted with one or more substituents selected from alkyl, alkoxy; X is -C(O)-, -C(O)-CH2-, -S(O)2-, or NH-C(O)- ; and A is optionally substituted alkyl or other substituents as defined in claim 1. Pharmaceutical compositions comprising such compounds, their preparation, and their pharmaceutical use in the treatment of disease states capable of being modulated by the inhibition of p38 kinase and/or tumor necrosis factor (TNF), such as asthma or joint inflammation.

  本发明提供了Formula (I)的化合物，其中( )是可选的乙烯桥；R1是烷基、环烷基、芳基或芳基，其上取代基可为烷基、烷氧基和氨基中的一种或多种，或者R1是吡啶基或吡啶基，其上取代基可为烷基、烷氧基和氨基中的一种或多种；R2是可选取代的烷基、烷氧基烷基、可选取代的环烷基烷基、芳基烷基，或者R2是芳基烷基，其上取代基可为烷基、烷氧基中的一种或多种；X是-C(O)-、-C(O)-CH2-、-S(O)2-或NH-C(O)-；A是可选取代的烷基或其他在权利要求1中定义的取代基。包括这些化合物的药物组合物、其制备以及在治疗能够通过抑制p38激酶和/或肿瘤坏死因子(TNF)调节的疾病状态中的药用，如哮喘或关节炎。
• [EN] NOVEL BENZIMIDAZOLE DERIVATIVES USEFUL AS SELECTIVE ANDROGEN RECEPTOR MODULATORS (SARMS)<br/>[FR] MODULATEURS SELECTIFS DU RECEPTEUR D'ANDROGENE A BASE DE DERIVES BENZIMIDAZOLIQUES
  申请人：JANSSEN PHARMACEUTICA NV

  公开号：WO2006039243A1

  公开（公告）日：2006-04-13

  The present invention is directed to novel benzimidazole derivatives, pharmaceutical compositions containing them and their use in the treatment of disorders and conditions modulated by the androgen receptor.

  本发明涉及新型苯并咪唑衍生物，含有它们的药物组合物以及它们在治疗由雄激素受体调节的疾病和症状中的应用。
• 2-Aminothiazoles as Therapeutic Leads for Prion Diseases
  作者：Alejandra Gallardo-Godoy、Joel Gever、Kimberly L. Fife、B. Michael Silber、Stanley B. Prusiner、Adam R. Renslo

  DOI：10.1021/jm101250y

  日期：2011.2.24

  2-Aminothiazoles are a new class of small molecules with antiprion activity in prion-infected neuroblastoma cell lines ( J. Virol. 2010, 84, 3408). We report here structure−activity studies undertaken to improve the potency and physiochemical properties of 2-aminothiazoles, with a particular emphasis on achieving and sustaining high drug concentrations in the brain. The results of this effort include

  2-氨基噻唑是一类在朊病毒感染的神经母细胞瘤细胞系中具有抗朊病毒活性的新型小分子 ( J. Virol. 2010 , 84 , 3408)。我们在此报告了为提高 2-氨基噻唑的效力和理化性质而进行的结构-活性研究，特别强调在大脑中实现和维持高药物浓度。这项工作的结果包括生成信息结构-活性关系 (SAR) 和识别先导化合物，这些化合物可以口服吸收并在动物体内达到高浓度。例如，新的氨基噻唑类似物 (5-甲基吡啶-2-基)-[4-(3-苯基异恶唑-5-基)-噻唑-2-基]-胺 ( 27 ) 表现出 EC 50在朊病毒感染的神经母细胞瘤细胞 (ScN2a-cl3) 中浓度为 0.94 μM，在啮齿动物流质饮食中口服给药三天后，小鼠大脑中的浓度达到 ~25 μM。本文所述的研究表明 2-氨基噻唑是寻找朊病毒疾病有效疗法的有希望的新线索。