2,3-二氢苯并[b]呋喃-5-硫代酰胺 | 306936-08-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 香豆素
• 中文名称: 2,3-二氢苯并[b]呋喃-5-硫代酰胺
• 中文别名: 2,3-二氢苯并[B]呋喃-5-碳酰胺
• 英文名称: 2,3-dihydrobenzofuran-5-thioamide
• 英文别名: 2,3-Dihydro-1-benzofuran-5-carbothioamide
• CAS: 306936-08-3
• 化学式: C₉H₉NOS
• 分子量: 179.243
• InChiKey: SOAROQIQNPHLJX-UHFFFAOYSA-N

物化性质

• 熔点：
  145 °C
• 沸点：
  334.6±52.0 °C(Predicted)
• 密度：
  1.316±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.4
• 重原子数：
  12
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.22
• 拓扑面积：
  67.3
• 氢给体数：
  1
• 氢受体数：
  2

安全信息

• 危险品标志：
  Xi
• 危险类别码：
  R36/37/38
• 海关编码：
  2932999099
• 安全说明：
  S26,S36/37/39

SDS

Name:	2 3-Dihydrobenzo[b]furan-5-carbothioamide 97% Material Safety Data Sheet
Synonym:
CAS:	306936-08-3

Section 1 - Chemical Product MSDS Name:2 3-Dihydrobenzo[b]furan-5-carbothioamide 97% Material Safety Data Sheet
Synonym:

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
306936-08-3	2,3-Dihydrobenzo[b]furan-5-carbothioam	97%	unlisted

Hazard Symbols: None Listed.
Risk Phrases: None Listed.

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Not available.
Potential Health Effects
Eye:
May cause eye irritation.
Skin:
May cause skin irritation. May be harmful if absorbed through the skin.
Ingestion:
May cause irritation of the digestive tract. May be harmful if swallowed.
Inhalation:
May cause 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.
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:
Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 306936-08-3: 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: yellow
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 145 - 155 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: C9H9NOS
Molecular Weight: 179

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Acid chlorides, strong oxidizing agents, acids, halogenated agents, halogens.
Hazardous Decomposition Products:
Nitrogen oxides, carbon monoxide, oxides of sulfur, carbon dioxide, acrid smoke and fumes, ammonia.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 306936-08-3 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
2,3-Dihydrobenzo[b]furan-5-carbothioamide - 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: Not available.
Risk Phrases:
Safety Phrases:
S 24/25 Avoid contact with skin and eyes.
WGK (Water Danger/Protection)
CAS# 306936-08-3: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 306936-08-3 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 306936-08-3 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：

  2,3-二氢苯并[b]呋喃-5-硫代酰胺 在 2,6-二叔丁基-4-甲基吡啶 作用下， 以 乙醇 、 二氯甲烷 为溶剂， 反应 5.0h， 生成 2-(2,3-dihydrobenzofuran-5-yl)-4-(trifluoromethanesulfonyloxy)thiazole-5-carboxylic acid ethyl ester
  参考文献：
  名称：

  Novel chemical compounds

  摘要：

  本发明涉及新识别的化合物，用于抑制hYAK3和/或CK2蛋白质，并用于治疗与hYAK3和/或CK2蛋白质不平衡或不适当活动相关的疾病的方法。

  公开号：

  US20090270456A1

文献信息

• Thiazoles as inhibitors of 11B-hydroxysteroid dehydrogenase
  申请人：Gillespie Paul

  公开号：US20070167622A1

  公开（公告）日：2007-07-19

  Provided herein are compounds of the formula (I): as well as pharmaceutically acceptable salts thereof, wherein the substituents are as those disclosed in the specification. These compounds, and the pharmaceutical compositions containing them, are useful for the treatment of diseases such as, for example, type II diabetes mellitus and metabolic syndrome.

  提供的化合物为公式(I)： 以及其中可接受的药用盐，其中取代基如说明书所述。这些化合物以及包含它们的药物组合物可用于治疗诸如2型糖尿病和代谢综合征等疾病。
• Synthesis and structure–activity relationships of uracil derived human GnRH receptor antagonists: (R)-3-[2-(2-amino)phenethyl]-1-(2,6-difluorobenzyl)-6-methyluracils containing a substituted thiophene or thiazole at C-5
  作者：Martin W. Rowbottom、Fabio C. Tucci、Patrick J. Connors、Timothy D. Gross、Yun-Fei Zhu、Zhiqiang Guo、Manisha Moorjani、Oscar Acevedo、Lee Carter、Susan K. Sullivan、Qiu Xie、Andrew Fisher、R. Scott Struthers、John Saunders、Chen Chen

  DOI：10.1016/j.bmcl.2004.07.022

  日期：2004.10

  The synthesis of a series of (R)-3-[2-(2-amino)phenethyl]-1-(2,6-difluorobenzyl)-6-methyluracils containing a substituted thiophene or thiazole at C-5 is described. SAR around C-5 of the uracil led to the discovery that a 2-thienyl or (2-phenyl)thiazol-4-yl group is required for optimal receptor binding. The best compound from the series had a binding affinity of 2 nM (K(i)) for the human GnRH receptor

  描述了一系列在C-5处含有取代的噻吩或噻唑的（R）-3- [2-（2-氨基）苯乙基] -1-（2，6-二氟苄基）-6-甲基尿嘧啶的合成。尿嘧啶C-5周围的SAR导致发现最佳受体结合需要2-噻吩基或（2-苯基）噻唑-4-基。该系列中最好的化合物对人GnRH受体的结合亲和力为2 nM（K（i））。还描述了一种新颖且方便的N-1-（2,6-二氟苄基）-6-甲基尿嘧啶的制备方法。
• Novel pyrrolyl-thiazole derivatives
  申请人：——

  公开号：US20040147572A1

  公开（公告）日：2004-07-29

  The present invention relates to compounds of formula (I) 1 wherein R 1 , R 2 , R 3 , R 4 , R 5 , R 6 and R 7 are as defined in the description and claims, and pharmaceutically acceptable salts thereof. The compounds are useful for the treatment and/or prophylaxis of diseases which are associated with the modulation of CB1 receptors.

  本发明涉及公式(I)1中的化合物，其中R1、R2、R3、R4、R5、R6和R7如描述和索赔中定义，并其药用盐。这些化合物可用于治疗和/或预防与CB1受体调节相关的疾病。
• PYRROLYL-THIAZOLES AND THEIR USE AS CB 1 RECEPTOR INVERSE AGONISTS
  申请人：F. HOFFMANN-LA ROCHE AG

  公开号：EP1583762A1

  公开（公告）日：2005-10-12
• NOVEL CHEMICAL COMPOUNDS
  申请人：SMITHKLINE BEECHAM CORPORATION

  公开号：EP1718297A2

  公开（公告）日：2006-11-08