6-(2-呋喃基)-2-氧代-4-(2-噻吩)-1,2-二氢-3-吡啶甲腈 | 111121-81-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 中文名称: 6-(2-呋喃基)-2-氧代-4-(2-噻吩)-1,2-二氢-3-吡啶甲腈
• 英文名称: 6-(furan-2-yl)-4-(thiophen-2-yl)-1,2-dihydro-2-oxo-pyridine-3-carbonitrile
• 英文别名: 6-(Furan-2-yl)-2-oxo-4-(thiophen-2-yl)-1,2-dihydropyridine-3-carbonitrile；6-(furan-2-yl)-2-oxo-4-thiophen-2-yl-1H-pyridine-3-carbonitrile
• CAS: 111121-81-4
• 化学式: C₁₄H₈N₂O₂S
• 分子量: 268.296
• InChiKey: KUSFZVIPQFHSKE-UHFFFAOYSA-N

物化性质

• 熔点：
  318 °C

计算性质

• 辛醇/水分配系数(LogP)：
  1.8
• 重原子数：
  19
• 可旋转键数：
  2
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  94.3
• 氢给体数：
  1
• 氢受体数：
  4

安全信息

• 危险品标志：
  Xn
• 安全说明：
  S36/37
• 危险类别码：
  R20/21/22
• 海关编码：
  2934999090

SDS

Name:	6-(2-furyl)-2-oxo-4-(2-thienyl)-1 2-dihydro-3-pyridinecarbonitrile Material Safety Data Sheet
Synonym:
CAS:	111121-81-4

Section 1 - Chemical Product MSDS Name:6-(2-furyl)-2-oxo-4-(2-thienyl)-1 2-dihydro-3-pyridinecarbonitrile Material Safety Data Sheet
Synonym:

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
111121-81-4	6-(2-Furyl)-2-oxo-4-(2-thienyl)-1,2-di	97%	unlisted

Hazard Symbols: XN
Risk Phrases: 20/21/22

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Harmful by inhalation, in contact with skin and if swallowed.
Potential Health Effects
Eye:
May cause eye irritation.
Skin:
May cause skin irritation. Harmful if absorbed through the skin.
Ingestion:
Harmful if swallowed. May cause irritation of the digestive tract.
Inhalation:
Harmful if inhaled. May cause respiratory tract irritation.
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. Immediately 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:

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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# 111121-81-4: 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: 318 - 320 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: C14H8N2O2S
Molecular Weight: 268.29

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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.
Hazardous Decomposition Products:
Hydrogen cyanide, nitrogen oxides, carbon monoxide, oxides of sulfur, carbon dioxide.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 111121-81-4 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
6-(2-Furyl)-2-oxo-4-(2-thienyl)-1,2-dihydro-3-pyridinecarbonitrile - 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: NITRILES, SOLID, TOXIC, N.O.S.*
Hazard Class: 6.1
UN Number: 3276
Packing Group: III
IMO
Shipping Name: NITRILES, TOXIC, N.O.S.
Hazard Class: 6.1
UN Number: 3276
Packing Group: III
RID/ADR
Shipping Name: NITRILES, TOXIC, N.O.S.
Hazard Class: 6.1
UN Number: 3276
Packing group: III

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Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: XN
Risk Phrases:
R 20/21/22 Harmful by inhalation, in contact with
skin and if swallowed.
Safety Phrases:
S 36/37 Wear suitable protective clothing and
gloves.
WGK (Water Danger/Protection)
CAS# 111121-81-4: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 111121-81-4 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 111121-81-4 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：

  6-(2-呋喃基)-2-氧代-4-(2-噻吩)-1,2-二氢-3-吡啶甲腈 在 五氯化磷 、 三氯氧磷 作用下， 反应 10.0h， 以64%的产率得到2-chloro-6-(furan-2-yl)-4-(thiophen-2-yl)pyridine-3-carbonitrile
  参考文献：
  名称：

  新型稠合嘧啶和吡啶衍生物的合成，分子对接和抗菌活性。

  摘要：

  合成了一些新的掺入嘧啶和吡啶部分的杂环系统，所述吡啶基和吡啶部分从1-（呋喃-2-基）-3-（噻吩-2-基）查尔酮开始。通过光谱研究和ESI-MS分析解释了新化合物的结构。对某些有害病原微生物进行了指定化合物的抗菌研究。抗菌测试证明，化合物11具有比其他设计的化合物更高的抗菌活性。将化合物11对接到DNA促旋酶B链的活性位点中显示出结合能为-13.05kJ mol-1，距离为3.18Ao。此外，针对目标化合物进入DNA促旋酶B链的对接研究已获批准，其结合能从-13.05扩展至-20.48 kJ mol-1。

  DOI：

  10.1016/j.bioorg.2019.103516
• 作为产物：
  描述：

  2-噻吩甲醛 在 ammonium acetate 、 potassium hydroxide 作用下， 以 乙醇 、 水 、 正丁醇 为溶剂， 反应 8.0h， 生成 6-(2-呋喃基)-2-氧代-4-(2-噻吩)-1,2-二氢-3-吡啶甲腈
  参考文献：
  名称：

  新型稠合嘧啶和吡啶衍生物的合成，分子对接和抗菌活性。

  摘要：

  合成了一些新的掺入嘧啶和吡啶部分的杂环系统，所述吡啶基和吡啶部分从1-（呋喃-2-基）-3-（噻吩-2-基）查尔酮开始。通过光谱研究和ESI-MS分析解释了新化合物的结构。对某些有害病原微生物进行了指定化合物的抗菌研究。抗菌测试证明，化合物11具有比其他设计的化合物更高的抗菌活性。将化合物11对接到DNA促旋酶B链的活性位点中显示出结合能为-13.05kJ mol-1，距离为3.18Ao。此外，针对目标化合物进入DNA促旋酶B链的对接研究已获批准，其结合能从-13.05扩展至-20.48 kJ mol-1。

  DOI：

  10.1016/j.bioorg.2019.103516

文献信息

• Biological evaluation, docking studies, and <i>in silico</i> ADME prediction of some pyrimidine and pyridine derivatives as potential EGFR^WT and EGFR^T790M inhibitors
  作者：Tarfah Al-Warhi、Ahmed A. Al-Karmalawy、Ayman Abo Elmaaty、Maha A. Alshubramy、Marwa Abdel-Motaal、Taghreed A. Majrashi、Medhat Asem、Ahmed Nabil、Wagdy M. Eldehna、Marwa Sharaky

  DOI：10.1080/14756366.2022.2135512

  日期：2023.1.1
• REPORTER SYSTEM FOR HIGH THROUGHPUT SCREENING OF COMPOUNDS AND USES THEREOF
  申请人：RATAN Rajiv

  公开号：US20130005666A1

  公开（公告）日：2013-01-03

  The NF-E2-related factor 2 (Nrf2) is a key transcriptional regulator of antioxidant defense and detoxification. To directly monitor stabilization of Nrf2 we fused its Neh2 domain, responsible for the interaction with its nucleocytoplasmic regulator, Keap1, to firefly luciferase (Neh2-luciferase). It is shown herein that Neh2 domain is sufficient for recognition, ubiquitination and proteasomal degradation of Neh2-luciferase fusion protein. The novel Neh2-luc reporter system allows direct monitoring of the adaptive response to redox stress and classification of drugs based on the time-course of reporter activation. The novel reporter was used to screen a library of compounds to identify activators of Nrf2. The most robust and yet non toxic Nrf2 activators found—nordihydroguaiaretic acid, fisetin, and gedunin-induced astrocyte-dependent neuroprotection from oxidative stress via an Nrf2-dependent mechanism.
• US9200046B2
  申请人：——

  公开号：US9200046B2

  公开（公告）日：2015-12-01