5-溴-2-(甲基硫代)苯并噻唑 | 203395-29-3

• 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-溴-2-(甲基硫代)苯并噻唑
• 中文别名: 5-溴-2-(甲硫基)苯并噻唑
• 英文名称: 5-bromo-2-methylsulfanyl-1,3-benzothiazole
• 英文别名: 5-bromo-2-(methylthio)benzo[d]thiazole
• CAS: 203395-29-3
• 化学式: C₈H₆BrNS₂
• 分子量: 260.178
• InChiKey: PSMLEPVOELTZAZ-UHFFFAOYSA-N

物化性质

• 沸点：
  358.5±34.0 °C(Predicted)
• 密度：
  1.72±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.8
• 重原子数：
  12
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.12
• 拓扑面积：
  66.4
• 氢给体数：
  0
• 氢受体数：
  3

安全信息

• 海关编码：
  2934200090
• 危险性防范说明：
  P280,P305+P351+P338
• 危险性描述：
  H302

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 5-Bromo-2-(methylthio)benzothiazole
Synonyms: 5-Bromo-2-(methylthio)benzo[d]thiazole

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Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.

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Section 3. Composition/information on ingredients.
Ingredient name: 5-Bromo-2-(methylthio)benzothiazole
CAS number: 203395-29-3

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Section 4. First aid measures
Skin contact: Immediately wash skin with copious amounts of water for at least 15 minutes while removing
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.
Ingestion: Wash out mouth with copious amounts of water for at least 15 minutes. Seek medical attention.

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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.
Store in closed vessels.
Storage:

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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
Appearance: Not specified
Boiling point: No data
No data
Melting point:
Flash point: No data
Density: No data
Molecular formula: C8H6BrNS2
Molecular weight: 260.2

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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, hydrogen bromide, 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-溴-2-(甲基硫代)苯并噻唑 在 苯甲醚 、 三乙胺 作用下， 以 N,N-二甲基甲酰胺 、 乙腈 为溶剂， 反应 14.0h， 生成 3-benzyl-2-((Z)-((E)-5-(5-bromo-3-methylbenzo[d]thiazol-2(3H)-ylidene)-3-ethyl-4-oxothiazolidin-2-ylidene)methyl)thiazol-3-ium chloride
  参考文献：
  名称：

  探索苯并噻唑玫瑰花青作为蛋白质-蛋白质与热休克蛋白 70 (Hsp70) 相互作用的变构抑制剂。

  摘要：

  癌细胞依靠伴侣热休克蛋白 70 (Hsp70) 来生存和增殖。最近，苯并噻唑罗丹青素已被证明与 Hsp70 上的变构位点结合，中断其与核苷酸交换因子 (NEF) 的结合并促进乳腺癌细胞系中的细胞死亡。然而，概念验证分子，如 JG-98，具有相对适中的效力（EC 50 ≈ 0.7–0.4 μM），并且在动物中迅速代谢。在这里，我们通过~300 种类似物的基于结构和特性的设计探索了这个化学系列，表明最有效的 EC 50提高了 10 倍以上值（~0.05 至 0.03 μM）对抗两种乳腺癌细胞。生物标志物和全基因组 CRISPRi 筛选证实 Hsp70 家族的成员是细胞靶点。基于这些结果，发现 JG-231 可减少 MDA-MB-231 异种移植模型（4 mg/kg，腹腔注射）中的肿瘤负荷。总之，这些研究支持 Hsp70 可能是抗癌治疗的有希望的靶点的假设。

  DOI：

  10.1021/acs.jmedchem.8b00583
• 作为产物：
  描述：

  2,5-二溴苯胺 在 三乙胺 作用下， 以 二氯甲烷 、 二甲基亚砜 为溶剂， 反应 4.0h， 生成 5-溴-2-(甲基硫代)苯并噻唑
  参考文献：
  名称：

  Optimization of Benzothiazole and Thiazole Hydrazones as Inhibitors of Schistosome BCL-2

  摘要：

  DOI：

  10.1021/acsinfecdis.0c00700

文献信息

• ULTRAVIOLET-STABILIZED CORROSION INHIBITORS
  申请人：International Business Machines Corporation

  公开号：US20200032401A1

  公开（公告）日：2020-01-30

  According to one embodiment of the present disclosure, a method of forming an ultraviolet-stabilized corrosion inhibitor is provided. The method includes forming a functionalized azole; forming a functionalized photosensitizer; and forming an ultraviolet-stabilized corrosion inhibitor by reacting the functionalized azole with the functionalized photosensitizer. In another embodiment, an ultraviolet-stabilized corrosion inhibitor is provided. The inhibitor includes an azole bonded to a photosensitizer. In another embodiment, an article of manufacture is provided. The article of manufacture includes a material comprising a reaction product of an azole and a photosensitizer.

  根据本公开的一种实施例，提供一种形成紫外线稳定的防腐剂的方法。该方法包括形成一个功能化的唑类化合物；形成一个功能化的光敏剂；通过将功能化的唑类化合物与功能化的光敏剂反应形成紫外线稳定的防腐剂。在另一种实施例中，提供一种紫外线稳定的防腐剂。该防腐剂包括与光敏剂键合的唑类化合物。在另一种实施例中，提供一种制品。该制品包括一种材料，其包括唑类化合物和光敏剂的反应产物。
• Pyrrolo[2,1-F] [1,2,4] Triazin-4-Ylamines IGF-1R Kinase Inhibitors for the Treatment of Cancer and Other Hyperproliferative Diseases
  申请人：O'Connor Stephen

  公开号：US20110294776A1

  公开（公告）日：2011-12-01

  This invention relates to novel compounds of formula (I). Formula (I) in which the variable groups are as defined in the specification and claims, to pharmaceutical compositions containing them, and to a method of treatment using them for treatment of cancer.

  本发明涉及公式（I）的新化合物。公式（I）中变量基团如规范和要求中所定义，以及含有它们的制药组合物和使用它们治疗癌症的治疗方法。
• Benzothiazoles having histamine H3 receptor activity
  申请人：Dorwald Florencio Zaragoza

  公开号：US08772285B2

  公开（公告）日：2014-07-08

  Certain novel benzothiazoles and benzoxazoles, e.g., 2-(piperazin-1-yl)benzothiazoles and 2-(piperazin-1-yl)benzoxazoles, optionally substituted in the 3 and/or 4 positions of the piperazine rings, having histamine H3 antagonistic activity can be used in pharmaceutical compositions.

  某些新型苯并噻唑和苯并噁唑，例如2-(哌嗪-1-基)苯并噻唑和2-(哌嗪-1-基)苯并噁唑，可选地在哌嗪环的3和/或4位置取代，具有组胺H3拮抗活性，可用于制备药物组合物。
• Benzothiazoles Having Histamine H3 Receptor Activity
  申请人：Dorwald Florencio Zaragoza

  公开号：US20130079340A1

  公开（公告）日：2013-03-28

  Certain novel benzothiazoles and benzoxazoles, e.g., 2-(piperazin-1-yl)benzothiazoles and 2-(piperazin-1-yl)benzoxazoles, optionally substituted in the 3 and/or 4 positions of the piperazine rings, having histamine H3 antagonistic activity can be used in pharmaceutical compositions.

  某些新型苯并噻唑和苯并噁唑，例如2-(哌嗪-1-基)苯并噻唑和2-(哌嗪-1-基)苯并噁唑，可选地在哌嗪环的3和/或4位置被取代，具有组胺H3拮抗活性，可用于制备药物组合物。
• Pyrrolo[2,1-f][1,2,4]triazin-4-ylamines IGF-1R kinase inhibitors for the treatment of cancer and other hyperproliferative diseases
  申请人：O'Connor Stephen

  公开号：US08431695B2

  公开（公告）日：2013-04-30

  This invention relates to novel compounds of formula (I). Formula (I) in which the variable groups are as defined in the specification and claims, to pharmaceutical compositions containing them, and to a method of treatment using them for treatment of cancer.

  本发明涉及公式（I）的新化合物。 公式（I）中，变量基团如规范和要求中所定义，涉及含有它们的制药组合物，以及使用它们用于癌症治疗的治疗方法。