2-[(4-氯苯基)硫代]-3-硝基吡啶 | 26820-31-5

• 分子结构分类: 有机化合物 - 有机硫化合物 - 硫醚类
• 中文名称: 2-[(4-氯苯基)硫代]-3-硝基吡啶
• 英文名称: 3-nitro-2-((4-chlorophenyl)thio)pyridine
• 英文别名: 2-(4-chloro-phenylsulfanyl)-3-nitro-pyridine；2-(4-Chlor-phenylmercapto)-3-nitro-pyridin；2-[(4-Chlorophenyl)thio]-3-nitropyridine；2-(4-chlorophenyl)sulfanyl-3-nitropyridine
• CAS: 26820-31-5
• 化学式: C₁₁H₇ClN₂O₂S
• 分子量: 266.708
• InChiKey: ANCQATHISNEWKS-UHFFFAOYSA-N

物化性质

• 熔点：
  127 °C
• 沸点：
  398.4±37.0 °C(Predicted)
• 密度：
  1.47±0.1 g/cm3(Predicted)
• 溶解度：
  0.7 [ug/mL]

计算性质

• 辛醇/水分配系数(LogP)：
  3.7
• 重原子数：
  17
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  84
• 氢给体数：
  0
• 氢受体数：
  4

安全信息

• 安全说明：
  S24/25
• 海关编码：
  2933399090

SDS

Name:	2-[(4-Chlorophenyl)thio]-3-nitropyridine 97% Material Safety Data Sheet
Synonym:
CAS:	26820-31-5

Section 1 - Chemical Product MSDS Name:2-[(4-Chlorophenyl)thio]-3-nitropyridine 97% Material Safety Data Sheet
Synonym:

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
26820-31-5	2-[(4-Chlorophenyl)thio]-3-nitropyridi	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# 26820-31-5: 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: Not available.
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 127 - 129 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: C11H7ClN2O2S
Molecular Weight: 266.71

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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 chloride, chlorine, 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# 26820-31-5 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
2-[(4-Chlorophenyl)thio]-3-nitropyridine - 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# 26820-31-5: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 26820-31-5 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 26820-31-5 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-[(4-氯苯基)硫代]-3-硝基吡啶 在 四氯化锡 、 铁粉 、 氯化铵 、 三氯氧磷 作用下， 以 乙醇 、 水 为溶剂， 反应 1.0h， 生成 8-chloro-6-(p-tolyl)benzo[f]pyrido[2,3-b][1,4]thiazepine
  参考文献：
  名称：

  面向多样性的合成与融合筛选方法相结合，发现新型三环噻嗪类衍生物作为抗药性的抗癌药物

  摘要：

  描述了一种通过结合面向多样性的合成和融合细胞筛选的有效发现策略。通过三轮筛选过程，我们确定了新型三环吡啶并[2,3- b ] [1,4]苯并硫氮杂类对紫杉醇耐药细胞系H460 TaxR（EC 50 <1.0μM）表现出有效的抑制作用对正常细胞有毒性（对正常人成纤维细胞的EC 50 > 100μM）。最活跃的命中还显示出适合进一步临床前研究的类药物特性。抗抑郁化合物在抗癌应用中的这种重新部署为治疗具有较少副作用的耐药性肿瘤提供了有希望的未来前景。

  DOI：

  10.1021/acscombsci.6b00010
• 作为产物：
  描述：

  2-氯-3-硝基吡啶 、 苯硫醇,4-氯-,盐钠 以 甲醇 为溶剂， 生成 2-[(4-氯苯基)硫代]-3-硝基吡啶
  参考文献：
  名称：

  Hamed, Ezzat A.; El-Bardan, Ali A.; Saad, Esmat F., Journal of the Chemical Society. Perkin Transactions 2 (2001), 1997, # 11, p. 2415 - 2421

  摘要：

  DOI：

文献信息

• Takahashi; Shibasaki, Yakugaku Zasshi/Journal of the Pharmaceutical Society of Japan, 1952, vol. 72, p. 1141,1143
  作者：Takahashi、Shibasaki

  DOI：——

  日期：——
• [EN] PYRIDINES AND THEIR USE IN THE TREATMENT OF CANCER<br/>[FR] PYRIDINES ET LEUR UTILISATION DANS LE TRAITEMENT DU CANCER
  申请人：ARNÉR ELIAS SET JENÖ

  公开号：WO2017027359A1

  公开（公告）日：2017-02-16

  There is provided compounds of formula (I) or pharmaceutically-acceptable salts thereof, wherein L, R1, R2, R3, R4 and n have meanings provided in the description, which compounds are useful in the treatment of cancers.
• Discovery of Novel Tricyclic Thiazepine Derivatives as Anti-Drug-Resistant Cancer Agents by Combining Diversity-Oriented Synthesis and Converging Screening Approach
  作者：Jinbao Xiang、Zhuoqi Zhang、Yan Mu、Xianxiu Xu、Sigen Guo、Yongjin Liu、Daniel P. Russo、Hao Zhu、Bing Yan、Xu Bai

  DOI：10.1021/acscombsci.6b00010

  日期：2016.5.9

  An efficient discovery strategy by combining diversity-oriented synthesis and converging cellular screening is described. By a three-round screening process, we identified novel tricyclic pyrido[2,3-b][1,4]benzothiazepines showing potent inhibitory activity against paclitaxel-resistant cell line H460TaxR (EC50 < 1.0 μM), which exhibits much less toxicity toward normal cells (EC50 > 100 μM against normal

  描述了一种通过结合面向多样性的合成和融合细胞筛选的有效发现策略。通过三轮筛选过程，我们确定了新型三环吡啶并[2,3- b ] [1,4]苯并硫氮杂类对紫杉醇耐药细胞系H460 TaxR（EC 50 <1.0μM）表现出有效的抑制作用对正常细胞有毒性（对正常人成纤维细胞的EC 50 > 100μM）。最活跃的命中还显示出适合进一步临床前研究的类药物特性。抗抑郁化合物在抗癌应用中的这种重新部署为治疗具有较少副作用的耐药性肿瘤提供了有希望的未来前景。
• Hamed, Ezzat A.; El-Bardan, Ali A.; Saad, Esmat F., Journal of the Chemical Society. Perkin Transactions 2 (2001), 1997, # 11, p. 2415 - 2421
  作者：Hamed, Ezzat A.、El-Bardan, Ali A.、Saad, Esmat F.、Gohar, Gamal A.、Hassan, Ghada M.

  DOI：——

  日期：——