5-硝基苯并噻唑 | 2942-07-6

• 物质功能分类: 有机原料 - 羧酸类化合物及衍生物
• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并噻唑类
• 中文名称: 5-硝基苯并噻唑
• 英文名称: 5-nitrobenzothiazole
• 英文别名: 5-Nitro-benzothiazol；5-nitrobenzo[d]thiazole；5-nitro-1,3-benzothiazole；5-Nitro-benzthiazol
• CAS: 2942-07-6
• 化学式: C₇H₄N₂O₂S
• mdl: MFCD00085891
• 分子量: 180.187
• InChiKey: AEUQLELVLDMMKB-UHFFFAOYSA-N

物化性质

• 熔点：
  163-164℃
• 沸点：
  333.7±15.0 °C(Predicted)
• 密度：
  1.525±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.8
• 重原子数：
  12
• 可旋转键数：
  0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  87
• 氢给体数：
  0
• 氢受体数：
  4

安全信息

• 危险等级：
  IRRITANT
• 海关编码：
  2934999090
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H315,H319,H335
• 储存条件：
  2-8°C

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
5-Nitrobenzothiazole
Product Name:
Synonyms:

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Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.
H315: Causes skin irritation
H319: Causes serious eye irritation
H335: May cause respiratory irritation
P261: Avoid breathing dust/fume/gas/mist/vapours/spray
Wear protective gloves/protective clothing/eye protection/face protection
P280:
P305+P351+P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses if present
and easy to do – continue rinsing
P304+P340: IF INHALED: Remove victim to fresh air and keep at rest in a position comfortable for breathing
P405: Store locked up

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Section 3. Composition/information on ingredients.
5-Nitrobenzothiazole
Ingredient name:
CAS number: 2942-07-6

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Section 4. First aid measures
Immediately wash skin with copious amounts of water for at least 15 minutes while removing
Skin contact:
contaminated clothing and shoes. If irritation persists, seek medical attention.
Eye contact: Immediately wash skin with copious amounts of water for at least 15 minutes. Assure adequate
flushing of the eyes by separating the eyelids with fingers. If irritation persists, seek medical
attention.
Inhalation: Remove to fresh air. In severe cases or if symptoms persist, seek medical attention.
Wash out mouth with copious amounts of water for at least 15 minutes. Seek medical attention.
Ingestion:

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Section 5. Fire fighting measures
In the event of a fire involving this material, alone or in combination with other materials, use dry
powder or carbon dioxide extinguishers. Protective clothing and self-contained breathing apparatus
should be worn.

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Section 6. Accidental release measures
Personal precautions: Wear suitable personal protective equipment which performs satisfactorily and meets local/state/national
standards.
Respiratory precaution: Wear approved mask/respirator
Hand precaution: Wear suitable gloves/gauntlets
Skin protection: Wear suitable protective clothing
Eye protection: Wear suitable eye protection
Methods for cleaning up: Mix with sand or similar inert absorbent material, sweep up and keep in a tightly closed container
for disposal. See section 12.
Environmental precautions: Do not allow material to enter drains or water courses.

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Section 7. Handling and storage
Handling: This product should be handled only by, or under the close supervision of, those properly qualified
in the handling and use of potentially hazardous chemicals, who should take into account the fire,
health and chemical hazard data given on this sheet.
Storage: Store in closed vessels.

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Section 8. Exposure Controls / Personal protection
Engineering Controls: Use only in a chemical fume hood.
Personal protective equipment: Wear laboratory clothing, chemical-resistant gloves and safety goggles.
General hydiene measures: Wash thoroughly after handling. Wash contaminated clothing before reuse.

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Section 9. Physical and chemical properties
Not specified
Appearance:
Boiling point: No data
Melting point: No data
Flash point: No data
Density: No data
Molecular formula: C7H4N2O2S
Molecular weight: 180.2

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Section 10. Stability and reactivity
Conditions to avoid: Heat, flames and sparks.
Materials to avoid: Oxidizing agents.
Possible hazardous combustion products: Carbon monoxide, nitrogen oxides, sulfur oxides.

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Section 11. Toxicological information
No data.

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Section 12. Ecological information
No data.

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Section 13. Disposal consideration
Arrange disposal as special waste, by licensed disposal company, in consultation with local waste
disposal authority, in accordance with national and regional regulations.

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Section 14. Transportation information
Non-harzardous for air and ground transportation.

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Section 15. Regulatory information
No chemicals in this material are subject to the reporting requirements of SARA Title III, Section
302, or have known CAS numbers that exceed the threshold reporting levels established by SARA
Title III, Section 313.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  5-硝基苯并噻唑 在 氢氧化钾 、 盐酸羟胺 作用下， 以 乙醇 为溶剂， 生成 2-氨基-5-硝基苯并噻唑
  参考文献：
  名称：

  Vel'tman,R.P., Journal of general chemistry of the USSR, 1960, vol. 30, p. 1394 - 1397

  摘要：

  DOI：
• 作为产物：
  描述：

  N-(2-溴-5-硝基苯基)甲酰胺 在 sodiumsulfide nonahydrate 、 sulfur 作用下， 以 乙醇 为溶剂， 反应 2.5h， 以57%的产率得到5-硝基苯并噻唑
  参考文献：
  名称：

  2-Aryl-benzothiazol-5-amines的尿素衍生物：人类非洲锥虫病的新型潜在药物。

  摘要：

  从这个实验中先前的出版物（帕特里克，等。生物有机。医药化学2016，24，2451年至2465年）探索2-（2-苯甲酰氨基）乙基-4-苯基噻唑（的新衍生物的抗锥体虫活动1），被鉴定为对人类非洲锥虫病的病原体布鲁氏锥虫的打击。尽管许多这些化合物，尤其是尿素类似物非常有效，但这些分子总体上表现出较差的代谢稳定性。本工作描述了在分子上不同位置的药物化学优化产生的65种新类似物的合成。最有希望的化合物是2-芳基-苯并噻唑-5-胺的脲衍生物。一种这样的类似物，基于体外活性，代谢稳定性和脑渗透性，选择了S）-2-（3,4-二氟苯基）-5-（3-氟-N-吡咯烷基酰胺基）苯并噻唑（57）进行体内功效研究。该化合物在早期和晚期人类非洲锥虫病的鼠模型中均达到了5/5的治愈率，代表了开发对抗这种被忽视疾病的药物的新先导。

  DOI：

  10.1021/acs.jmedchem.6b01163

文献信息

• [EN] ACTIVATORS OF THE RETINOIC ACID INDUCIBLE GENE "RIG-I' PATHWAY AND METHODS OF USE THEREOF<br/>[FR] ACTIVATEURS DE LA VOIE DU GÈNE INDUCTIBLE PAR L'ACIDE RÉTINOÏQUE "RIG-I" ET LEURS PROCÉDÉS D'UTILISATION
  申请人：KINETA INC

  公开号：WO2020036574A1

  公开（公告）日：2020-02-20

  The present invention is directed to compounds of Formula (I), which are activators of the RIG-I pathway.

  本发明涉及式(I)化合物，该化合物是RIG-I通路的激活剂。
• ACTIVATORS OF THE RETINOIC ACID INDUCIBLE GENE "RIG-I" PATHWAY AND METHODS OF USE THEREOF
  申请人：Kineta Immuno-Oncology LLC

  公开号：US20200055871A1

  公开（公告）日：2020-02-20

  The present invention is directed to compounds of Formula (I), which are activators of the RIG-I pathway.

  本发明涉及式（I）化合物，该化合物是RIG-I通路的激活剂。
• [EN] ESTROGEN RECEPTOR MODULATORS AND USES THEREOF<br/>[FR] MODULATEURS DE RÉCEPTEURS D'OESTROGÈNES ET LEURS UTILISATIONS
  申请人：SERAGON PHARMACEUTICALS INC

  公开号：WO2013142266A1

  公开（公告）日：2013-09-26

  Described herein are compounds that are estrogen receptor modulators. Also described are pharmaceutical compositions and medicaments that include the compounds described herein, as well as methods of using such estrogen receptor modulators, alone and in combination with other compounds, for treating diseases or conditions that are mediated or dependent upon estrogen receptors.

  本文描述了一些雌激素受体调节剂化合物。还描述了包括本文描述的化合物在内的药物组合物和药物，以及使用这些雌激素受体调节剂的方法，单独或与其他化合物结合，用于治疗与雌激素受体介导或依赖的疾病或症状。
• Iron and Palladium(II) Phthalocyanines as Recyclable Catalysts for Reduction of Nitroarenes
  作者：Praveen Kumar Verma、Manju Bala、Kavita Thakur、Upendra Sharma、Neeraj Kumar、Bikram Singh

  DOI：10.1007/s10562-014-1269-6

  日期：2014.7

  Iron(II) and palladium(II) phthalocyanines have been established as recyclable heterogeneous catalysts for the reduction of aromatic nitro compounds to corresponding amines using diphenylsilane/sodium borohydride as hydrogen sources in ethanol. Various reducible functional groups, such as acetyl, ester, cyano, amide, sulphonamide and carboxylic acid etc. were well tolerated, and the methods were applicable

  铁（II）和钯（II）酞菁已被确定为可回收的多相催化剂，用于使用二苯基硅烷/硼氢化钠作为乙醇中的氢源将芳香硝基化合物还原为相应的胺。各种可还原的官能团，如乙酰基、酯、氰基、酰胺、磺酰胺和羧酸等均具有良好的耐受性，并且该方法适用于克级规模。机理研究表明，硝基的还原通过直接（亚硝基）途径进行，可能铁或钯酞菁会激活硝基进行还原。FePc 和 PdPc 还催化二苯基硅烷/硼氢化钠和乙醇的组合产生氢气。图形摘要铁和钯（II）酞菁已被确立为一种有效的可回收催化体系，用于用绿色溶剂体系还原硝基芳烃。各种硝基取代的芳烃和杂芳烃已成功还原为相应的胺，产率非常好。本方法也已有效地适用于克级反应。
• Thermolysis of o-nitro- and 2,4-dinitro-phenoxyacetic acids and related compounds
  作者：R. S. Goudie、P. N. Preston

  DOI：10.1039/j39710001718

  日期：——

  The products of thermolysis of o-nitro- and 2,4-dinitro-phenoxyacetic acids and their sulphur analogues have been investigated. Predominant products from the former include 2H-1,4-benzoxazin-3(4H)-one and derivatives thereof, benzoxazoles, and related compounds. In general, decomposition of the sulphur analogues follows related pathways. The mechanisms of formation of some of the products are considered

  已经研究了邻-硝基-和2,4-二硝基-苯氧基乙酸及其硫类似物的热解产物。前者的主要产物包括2 H -1,4-苯并恶嗪-3（4 H）-one及其衍生物，苯并恶唑和相关化合物。通常，硫类似物的分解遵循相关途径。考虑了某些产物的形成机理。

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