5-(5-溴-2-噻吩基)-1,3-噁唑 | 321309-25-5

• 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: 5-(5-溴-2-噻吩基)-1,3-噁唑
• 英文名称: 5-(5-bromothiophen-2-yl)oxazole
• 英文别名: 5-(5-bromo-2-thienyl)-1,3-oxazole；5-(5-bromothiophen-2-yl)-1,3-oxazole
• CAS: 321309-25-5
• 化学式: C₇H₄BrNOS
• 分子量: 230.085
• InChiKey: WXBMDCXPLFCGOY-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.7
• 重原子数：
  11
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  54.3
• 氢给体数：
  0
• 氢受体数：
  3

SDS

Name:	5-(5-Bromo-2-thienyl)-1,3-oxazole, tech Material Safety Data Sheet
Synonym:
CAS:	321309-25-5

Section 1 - Chemical Product MSDS Name: 5-(5-Bromo-2-thienyl)-1,3-oxazole, tech Material Safety Data Sheet
Synonym:

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SECTION 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
321309-25-5	5-(5-Bromo-2-thienyl)-1,3-oxazole		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# 321309-25-5: 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: pale yellow
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 69 - 71 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: C7H4BrNOS
Molecular Weight: 230

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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, oxides of sulfur, carbon dioxide, hydrogen bromide, bromine.
Hazardous Polymerization: Has not been reported

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SECTION 11 - TOXICOLOGICAL INFORMATION RTECS#: CAS# 321309-25-5 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
5-(5-Bromo-2-thienyl)-1,3-oxazole - 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# 321309-25-5: No information available. Canada None of the chemicals in this product are listed on the DSL/NDSL list. CAS# 321309-25-5 is not listed on Canada's Ingredient Disclosure List. US FEDERAL TSCA CAS# 321309-25-5 is not listed on the TSCA inventory. It is for research and development use only.

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SECTION 16 - ADDITIONAL INFORMATION
MSDS Creation Date: 3/21/2003 Revision #0 Date: Original. The information above is believed to be accurate and represents the best information currently available to us. However, we make no warranty of merchantability or any other warranty, express or implied, with respect to such information, and we assume no liability resulting from its use. Users should make their own investigations to determine the suitability of the information for their particular purposes. In no way shall the company be liable for any claims, losses, or damages of any third party or for lost profits or any special, indirect, incidental, consequential or exemplary damages, howsoever arising, even if the company has been advised of the possibility of such damages.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  5-(5-溴-2-噻吩基)-1,3-噁唑 、 六甲基二锡 在 四(三苯基膦)钯 作用下， 以 甲苯 为溶剂， 反应 16.17h， 以28%的产率得到4-[5-(trimethylstannanyl)-2-thienyl]-1,3-oxazole
  参考文献：
  名称：

  WO2007/62370

  摘要：

  公开号：
• 作为产物：
  描述：

  5-溴噻吩-2-甲醛 、 对甲基苯磺酰甲基异腈 在 potassium carbonate 作用下， 以 甲醇 为溶剂， 反应 2.0h， 生成 5-(5-溴-2-噻吩基)-1,3-噁唑
  参考文献：
  名称：

  [EN] OXAZOLIDINONE DERIVATIVES AS ANTIMICROBIALS
  [FR] DERIVES D'OXAZOLIDINONE UTILISES COMME AGENTS ANTIMICROBIENS

  摘要：

  本发明涉及某些取代苯基噁唑烷酮以及其合成方法。本发明还涉及含有本发明化合物作为抗微生物药物的药物组合物。这些化合物是有用的抗微生物剂，对多种人类和兽医病原体有效，包括革兰氏阳性厌氧细菌，例如多重耐药葡萄球菌、链球菌和肠球菌，以及厌氧生物，例如Bacterioides属和Clostridia属物种，以及耐酸生物，例如结核分枝杆菌、埃维分枝杆菌和分枝杆菌属。

  公开号：

  WO2006038100A1

文献信息

• [EN] CYCLIC SULFAMIDE COMPOUNDS AND METHODS OF USING SAME<br/>[FR] COMPOSÉS DE SULFAMIDE CYCLIQUE ET LEURS PROCÉDÉS D'UTILISATION
  申请人：ASSEMBLY BIOSCIENCES INC

  公开号：WO2018160878A1

  公开（公告）日：2018-09-07

  The present disclosure provides, in part, cyclic sulfamide compounds, and pharmaceutical compositions thereof, useful as modulators of Hepatitis B (HBV) core protein, and methods of treating Hepatitis B (HBV) infection.

  本公开提供了部分环磺胺化合物及其药物组合物，可用作乙型肝炎（HBV）核心蛋白的调节剂，并用于治疗乙型肝炎（HBV）感染的方法。
• Lewis acid mediated, mild C–H aminoalkylation of azoles <i>via</i> three component coupling
  作者：Marion H. Emmert、Cyndi Qixin He、Akshay A. Shah、Stephanie Felten

  DOI：10.1039/d0sc06868c

  日期：——

  several diversified products at the same time. Overall, the presented work enables a metal-free approach to azole C–H functionalization via Lewis acid mediated azole C–H deprotonation, demonstrating the potential of a readily available, Si-based Lewis acid to mediate new C–C bond formations.

  该手稿报告了通过三组分偶联方法开发的一种温和的，高度官能团耐受的，无金属的唑类C–H氨基烷基化方法。这种方法可以使各种唑底物的C–H功能化，例如恶唑，苯并恶唑，噻唑，苯并噻唑，咪唑和苯并咪唑。DFT计算确定了反应机理中的关键去质子平衡。使用DFT作为预测工具，可以通过原位保护/活化基团策略使最初未反应的底物（咪唑/苯并咪唑）的C–H氨基烷基化。DFT支持的机制途径提出了唑底物和路易斯酸/碱对TBSOTf / EtN i Pr 2之间的关键相互作用通过去质子化作用导致吡咯活化，然后在卡宾中间体和亚胺基亲电子试剂之间形成C–C键。展示了两种不同的方法来探索胺底物的范围：（i）DFT指导的胺成分预测分析，该分析将反应性与计算的过渡态结构中亚胺中间体的变形相关；（ii）并行的药物化学工作流程，可以同时合成和分离多种产品。总的来说，本文提出的工作使通过路易斯酸介导的唑CH脱质子化的无金属方法实现了唑
• [EN] HISTAMINE H3 RECEPTOR AGENTS, PREPARATION AND THERAPEUTIC USES<br/>[FR] AGENTS RÉCEPTEURS DE L'HISTAMINE H3, PRÉPARATION ET UTILISATIONS THÉRAPEUTIQUES
  申请人：LILLY CO ELI

  公开号：WO2006023462A1

  公开（公告）日：2006-03-02

  The present invention provides a novel compound of Formula (I) or a pharmaceutically acceptable salt thereof, having histamine-H3 receptor antagonist or inverse agonist activity, as well as methods for preparing such compounds. In another, embodiment, the invention discloses pharmaceutical compositions comprising compounds of Formula (I) as well as methods of using them to treat obesity, cognitive deficiencies, narcolepsy, and other histamine H3 receptor-related diseases.

  本发明提供了一种新的化合物式(I)或其药学上可接受的盐，具有组胺H3受体拮抗剂或反向激动剂活性，以及制备此类化合物的方法。在另一种实施方案中，本发明还公开了包括化合物式(I)的制药组合物，以及使用它们治疗肥胖症、认知缺陷、嗜睡症和其他组胺H3受体相关疾病的方法。
• HISTAMINE H3 RECEPTOR AGENTS, PREPARATION AND THERAPEUTIC USES
  申请人：Finley Don Richard

  公开号：US20090048225A1

  公开（公告）日：2009-02-19

  The present invention provides a novel compound of Formula (I) or a pharmaceutically acceptable salt thereof, having histamine-H3 receptor antagonist or inverse agonist activity, as well as methods for preparing such compounds. In another, embodiment, the invention discloses pharmaceutical compositions comprising compounds of Formula (I) as well as methods of using them to treat obesity, cognitive deficiencies, narcolepsy, and other histamine H3 receptor-related diseases.

  本发明提供一种新型化合物(I)或其药学上可接受的盐，具有组胺H3受体拮抗剂或反向激动剂的活性，以及制备这种化合物的方法。在另一种实施方式中，本发明揭示了包含化合物(I)的药物组合物，以及使用它们治疗肥胖症、认知缺陷、嗜睡症和其他组胺H3受体相关疾病的方法。
• Histamine H3 Receptor Agents, Preparation and Therapeutic Uses
  申请人：FINLEY Don Richard

  公开号：US20100029608A1

  公开（公告）日：2010-02-04

  The present invention provides a novel compound of Formula (I) or a pharmaceutically acceptable salt thereof, having histamine-113 receptor antagonist or inverse agonist activity, as well as methods for preparing such compounds. In another, embodiment, the invention discloses pharmaceutical compositions comprising compounds of Formula (I) as well as methods of using them to treat obesity, cognitive deficiencies, narcolepsy, and other histamine H3 receptor-related diseases.

  本发明提供了一种新的化合物（I）或其药学上可接受的盐，具有组胺113受体拮抗剂或反向激动剂活性，以及制备这种化合物的方法。在另一种实施方式中，本发明揭示了包含化合物（I）的制药组合物，以及使用它们治疗肥胖症、认知缺陷、嗜睡症和其他组胺H3受体相关疾病的方法。