4-溴苯并噻唑 | 767-68-0

• 物质功能分类: 香精与香料 - 合成香料 - 内酯和含氧杂环化合物
• 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: 4-溴苯并噻唑
• 英文名称: 4-bromobenzothiazole
• 英文别名: 4-bromobenzo[d]thiazole；4-bromo-1,3-benzothiazole
• CAS: 767-68-0
• 化学式: C₇H₄BrNS
• mdl: MFCD11858590
• 分子量: 214.085
• InChiKey: SXZKODVCLOIJGX-UHFFFAOYSA-N

物化性质

• 熔点：
  90 °C
• 沸点：
  291.5±13.0 °C(Predicted)
• 密度：
  1.748±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.1
• 重原子数：
  10
• 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：
  41.1
• 氢给体数：
  0
• 氢受体数：
  2

安全信息

• 海关编码：
  2934200090
• 危险性防范说明：
  P261,P280,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H332,H335
• 储存条件：
  存储条件：2-8°C，密封保存，并确保干燥。

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 4-Bromo-1,3-benzothiazole
Synonyms:

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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: 4-Bromo-1,3-benzothiazole
CAS number: 767-68-0

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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, refrigerated.
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: C7H4BrNS
Molecular weight: 214.1

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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

制备方法与用途

5-(N-叔丁氧羰基氨基)-1-戊醇可以作为有机合成中间体和医药中间体，在实验室研发和化工生产中广泛应用。

反应信息

• 作为反应物：
  描述：

  4-溴苯并噻唑 在 (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride 、 potassium phosphate 、 potassium acetate 、 三氟乙酸 作用下， 以 1,4-二氧六环 、 二氯甲烷 为溶剂， 反应 20.33h， 生成 (13aS)-9-(1,3-benzothiazol-4-yl)-8,10-dichloro-2,3,4,12,13,13a-hexahydro-1H-pyrazino[2,1-d][1,5]benzoxazocin-6-one
  参考文献：
  名称：

  [EN] TRICYCLIC KRAS G12C INHIBITORS
  [FR] INHIBITEURS TRICYCLIQUES DE KRAS G12C

  摘要：

  本公开提供以下式子（I）的化合物，其中R1，R2，R3，R4，R5，A和B如本文所述，其药学上可接受的盐，并且使用这些化合物和盐的方法治疗癌症患者。

  公开号：

  WO2022119748A1
• 作为产物：
  描述：

  苯并[d]噻唑-4-胺 生成 4-溴苯并噻唑
  参考文献：
  名称：

  400.苯并噻唑的亲电取代。第二部分 氨基苯并噻唑的溴化

  摘要：

  DOI：

  10.1039/jr9650002248
• 作为试剂：
  描述：

  苯甲醇 在 盐酸 、 4-溴苯并噻唑 作用下， 以 水 、 乙腈 为溶剂， 以91 %的产率得到苯甲酸
  参考文献：
  名称：

  一种无金属光催化氧化制备芳香酸的方法

  摘要：

  本发明公开了一种无金属光催化氧化制备芳香酸的方法，包括如下步骤：将如式(Ⅰ)所示的化合物、光催化剂、添加剂加入到溶剂中，曝露在空气中，在光源照射下于25‑60℃搅拌反应，待反应结束后，反应液经后处理得到如式(Ⅱ)所示的芳香酸化合物，其反应方程式如下：其中，Ar为苯环、呋喃基、噻吩基、萘基或二苯酮，Ar基团上的H被R1单取代，取代基R1为烷基、取代羟基、醛基或取代烷基，Ar基团上的H被R2取代或不取代，取代时R2为单取代或多取代，n＝1～2，n取整数，取代基R2为烷基、烷氧基、卤素、三氟甲基、芳基，取代芳基或取代酚羟基。本发明通过在光照条件下，以氮杂环作为光催化剂，降低了生产成本，其操作简单，反应条件温和。

  公开号：

  CN115433076B

文献信息

• [EN] CALPAIN MODULATORS AND THERAPEUTIC USES THEREOF<br/>[FR] MODULATEURS DE CALPAÏNE ET LEURS UTILISATIONS THÉRAPEUTIQUES
  申请人：BLADE THERAPEUTICS INC

  公开号：WO2019190885A1

  公开（公告）日：2019-10-03

  Small molecule calpain modulator compounds, including their pharmaceutically acceptable salts, can be included in pharmaceutical compositions. The compounds can be useful in inhibiting calpain, or competitive binding with calpastatin, by contacting them with CAPN1, CAPN2, and/or CAPN9 enzymes residing inside a subject. The compounds and composition can also be administered to a subject in order to treat a fibrotic disease or a secondary disease state or condition of a fibrotic disease.

  小分子钙蛋白酶调节剂化合物，包括其药用可接受的盐，可以包含在药物组合物中。这些化合物可以通过与主体内的CAPN1、CAPN2和/或CAPN9酶接触来抑制钙蛋白酶，或与钙蛋白酶抑制剂竞争性结合。这些化合物和组合物也可以被用于治疗纤维化疾病或纤维化疾病的继发疾病状态或病情。
• [EN] IMIDAZO [1,5-A]PYRIMIDINYL CARBOXAMIDE COMPOUNDS AND THEIR USE IN THE TREATMENT OF MEDICAL DISORDERS<br/>[FR] COMPOSÉS IMIDAZO [1,5-A]PYRIMIDINYL CARBOXAMIDE ET LEUR UTILISATION DANS LE TRAITEMENT DE TROUBLES MÉDICAUX
  申请人：LYSOSOMAL THERAPEUTICS INC

  公开号：WO2017176961A1

  公开（公告）日：2017-10-12

  The invention provides substituted imidazo[1,5-a]pyrimidinyl carboxamide and related organic compounds, compositions containing such compounds, medical kits, and methods for using such compounds and compositions to treat medical disorders, e.g., Gaucher disease, Parkinson's disease, Lewy body disease, dementia, or multiple system atrophy, in a patient. Exemplary substituted imidazo[1,5-a]pyrimidinyl carboxamide compounds described herein include substituted 2-heterocyclyl-4-alkyl-imidazo[1,5-a]pyrirnidine-8-carboxamide compounds and variants thereof.

  本发明提供了取代的咪唑[1,5-a]嘧啶基甲酰胺及其相关有机化合物，包含此类化合物的组合物，医疗试剂盒，以及使用此类化合物和组合物治疗医疗障碍的方法，例如，戈谢病，帕金森病，路易体病，痴呆症或多系统萎缩症。本说明书中描述的代表性的取代咪唑[1,5-a]嘧啶基甲酰胺化合物包括取代的2-杂环基-4-烷基-咪唑[1,5-a]嘧啶-8-甲酰胺化合物及其变体。
• [EN] SMALL MOLECULE ACTIVATORS OF NICOTINAMIDE PHOSPHORIBOSYLTRANSFERASE (NAMPT) AND USES THEREOF<br/>[FR] ACTIVATEURS À PETITES MOLÉCULES DE NICOTINAMIDE PHOSPHORIBOSYLTRANSFÉRASE (NAMPT) ET LEURS UTILISATIONS
  申请人：SANFORD BURNHAM PREBYS MEDICAL DISCOVERY INST

  公开号：WO2018132372A1

  公开（公告）日：2018-07-19

  Provided herein are small molecule activators of Nicotinamide Phosphoribosyltransferase (NAMPT), compositions comprising the compounds, and methods of using the compounds and compositions.

  本文提供了尼古丁酰胺磷酸核糖转移酶（NAMPT）的小分子激活剂，包括这些化合物的组合物，以及使用这些化合物和组合物的方法。
• [EN] DIHYDROBENZOXAZINE AND TETRAHYDROQUINOXALINE SODIUM CHANNEL INHIBITORS<br/>[FR] INHIBITEURS DES CANAUX SODIQUES DE TYPE DIHYDROBENZOXAZINE ET TÉTRAHYDROQUINOXALINE
  申请人：AMGEN INC

  公开号：WO2013122897A1

  公开（公告）日：2013-08-22

  The present invention provides compounds of Formula I, or pharmaceutically acceptable salts thereof, that are inhibitors of voltage-gated sodium channels, in particular Nav 1.7. The compounds are useful for the treatment of diseases treatable by inhibition of sodium channels such as pain disorders. Also provided are pharmaceutical compositions containing compounds of the present invention.

  本发明提供了式I的化合物或其药学上可接受的盐，这些化合物是电压门控钠通道的抑制剂，特别是Nav 1.7。这些化合物对于治疗可通过抑制钠通道治疗的疾病，如疼痛障碍，是有用的。还提供了含有本发明化合物的药物组合物。
• [3+2]环加成合成苯并唑并噁唑类化合物的方 法
  申请人：河南师范大学

  公开号：CN109485661B

  公开（公告）日：2020-05-12

  本发明公开了一种[3+2]环加成合成苯并唑并[3,2‑c]噁唑类化合物的方法，属于有机合成领域。以取代苯并噻/咪唑1和D‑A环氧丙烷2为原料，在Sc(OTf)3、Yb(OTf)3或Ni(ClO4)2·6H2O等路易斯酸催化剂和分子筛添加剂存在下，通过[3+2]环加成，去对称化反应后得到苯并唑并噁唑类化合物3。该方法具有反应化学选择性和非对映选择性好，收率高的优点，产物同时具有两个手性中心。