2-溴-6-苯并噻唑甲腈 | 864265-77-0

• 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: 2-溴-6-苯并噻唑甲腈
• 中文别名: 2-溴-6-氰基苯并噻唑
• 英文名称: 2-bromobenzo[d]thiazole-6-carbonitrile
• 英文别名: 2-bromo-1,3-benzothiazole-6-carbonitrile
• CAS: 864265-77-0
• 化学式: C₈H₃BrN₂S
• 分子量: 239.095
• InChiKey: KFWDPZBAVFCLDB-UHFFFAOYSA-N

物化性质

• 熔点：
  180-182℃
• 沸点：
  381.7±34.0 °C(Predicted)
• 密度：
  1.83

计算性质

• 辛醇/水分配系数(LogP)：
  3.3
• 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：
  64.9
• 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：
  P261,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H335

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 2-Bromobenzo[d]thiazole-6-carbonitrile
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: 2-Bromobenzo[d]thiazole-6-carbonitrile
CAS number: 864265-77-0

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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: C8H3BrN2S
Molecular weight: 239.1

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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

反应信息

• 作为反应物：
  描述：

  2-溴-6-苯并噻唑甲腈 在 盐酸羟胺 、 caesium carbonate 、 三乙胺 作用下， 以 乙醇 、 N,N-二甲基乙酰胺 为溶剂， 反应 24.0h， 生成
  参考文献：
  名称：

  新型FXR小分子激动剂制备及其用途

  摘要：

  本发明公开了一种FXR(法尼醇X受体)小分子激动剂及其制备方法，结构如式I所示。式中，各取代基的定义如说明书中所述。本发明的化合物具有FXR激动活性高、合成简单、原料易得等优点，能够用于治疗FXR相关疾病的药物。

  公开号：

  CN114195786B
• 作为产物：
  描述：

  2-氨基-6-氰基苯并噻唑 在 亚硝酸特丁酯 、 copper(ll) bromide 作用下， 以 乙腈 为溶剂， 反应 2.0h， 以87.4%的产率得到2-溴-6-苯并噻唑甲腈
  参考文献：
  名称：

  新型氰基和A基苯并噻唑衍生物：合成，抗肿瘤评估以及X射线和定量构效关系（QSAR）分析

  摘要：

  的一系列新颖的氰基和amidinobenzothiazole衍生物的合成3 - 31进行说明。所有研究的a基衍生物对几种肿瘤细胞系均显示出显着的抗增殖作用。氰基衍生物11 - 17显示，因为它们在水溶液细胞培养基的溶解性差，这是由主要成分（PC）分析证实的显着较不显着的活性。化合物21，22，28，和29对它们对细胞周期和细胞凋亡，从而影响测试22和29具有在吡啶环的C-6位上的甲基的C3，显示出剧烈的细胞周期扰动，其与浓度和时间有关，并诱导细胞凋亡。基于物化指标和测得的生物活性的QSAR建模表明了分子极化率的相关性以及药效团在分子表面上的活性的特定分布。总之，含有异丙基d基或咪唑基的苯并噻唑将被视为进一步研究铅鉴定的起始化合物。

  DOI：

  10.1021/jm801566q

文献信息

• [EN] HYDROXY CONTAINING FXR (NR1H4) MODULATING COMPOUNDS<br/>[FR] COMPOSÉS MODULATEURS DE FXR (NR1H4) CONTENANT DES GROUHYDROXY
  申请人：GILEAD SCIENCES INC

  公开号：WO2016096115A1

  公开（公告）日：2016-06-23

  The present invention relates to compounds (1) which bind to the NR1 H4 receptor (FXR) and act as agonists of FXR. The invention further relates to the use of the compounds (1) for the preparation of a medicament for the treatment of diseases and/or conditions through binding of said nuclear receptor by said compounds and to a process for the synthesis of said compounds.

  本发明涉及结合NR1 H4受体（FXR）并作为FXR激动剂的化合物（1）。本发明还涉及利用这些化合物（1）制备药物以治疗疾病和/或病况，通过这些化合物结合所述核受体，并涉及这些化合物的合成过程。
• [EN] SELECTIVE LIGANDS FOR TAU AGGREGATES<br/>[FR] LIGANDS SÉLECTIFS POUR AGRÉGATS TAU
  申请人：KARIN & STEN MORTSTEDT CBD SOLUTIONS AB

  公开号：WO2019197502A1

  公开（公告）日：2019-10-17

  The invention provides a compound of formula (I): or a pharmaceutically acceptable salt, ester, amide or carbamate thereof, or a salt of such an ester, amide or carbamate.The invention further provides uses of the compounds of formula (I) and compositions comprising compounds of formula (I), including the use of such compounds for the detection of tau deposits, and the use of such compounds and compositions as diagnostic agents in the diagnosis or monitoring of the progression of a disease or disorder such as Alzheimer's disease, corticobasal degeneration and progressive supranuclear palsy,or for the prevention or treatment of a disease or disorder such as Alzheimer's disease, corticobasal degeneration and progressive supranuclear palsy.

  该发明提供了化合物的结构式(I)：或其药学上可接受的盐、酯、酰胺或碳酸酯，或此类酯、酰胺或碳酸酯的盐。该发明还提供了化合物的结构式(I)的用途和包括化合物的结构式(I)的组合物，包括利用这些化合物检测tau沉积物的用途，以及将这些化合物和组合物用作诊断剂在诊断或监测疾病或障碍的进展，如阿尔茨海默病、皮质基底节变性和进行性上核性麻痹症，或用于预防或治疗疾病或障碍，如阿尔茨海默病、皮质基底节变性和进行性上核性麻痹症。
• [EN] AMINOISOXAZOLINE COMPOUNDS AS AGONISTS OF ALPHA7-NICOTINIC ACETYLCHOLINE RECEPTORS<br/>[FR] COMPOSÉS D'AMINOISOXAZOLINE EN TANT QUE RÉCEPTEURS NICOTINIQUES ALPHA7 DE L'ACÉTYLCHOLINE
  申请人：FORUM PHARMACEUTICALS INC

  公开号：WO2017069980A1

  公开（公告）日：2017-04-27

  The present invention relates to novel aminoisoxazoline compounds, and pharmaceutical compositions of the same, that are suitable as agonists or partial agonists of α7-nAChR, and methods of preparing these compounds and compositions, and the use of these compounds and compositions in methods of maintaining, treating and/or improving cognitive function. In particular, methods of administering the compound or composition to a patient in need thereof, for example a patient with a cognitive deficiency and/or a desire to enhance cognitive function, that may derive a benefit therefrom.

  本发明涉及新型氨基异噁唑啉化合物及其药物组合物，适用作α7-nAChR的激动剂或部分激动剂，以及制备这些化合物和组合物的方法，以及在维持、治疗和/或改善认知功能的方法中使用这些化合物和组合物，特别是将该化合物或组合物用于需要的患者的给药方法，例如患有认知缺陷和/或希望增强认知功能的患者，可能从中获益。
• FXR (NR1H4) MODULATING COMPOUNDS
  申请人：Gilead Sciences, Inc

  公开号：US20170355694A1

  公开（公告）日：2017-12-14

  The present disclosure relates generally to compounds which bind to the NR1H4 receptor (FXR) and act as agonists of FXR. The disclosure further relates to the use of the compounds for the preparation of a medicament for the treatment of diseases and/or conditions through binding of said nuclear receptor by said compounds and to a process for the synthesis of said compounds.

  本公开涉及一般与NR1H4受体（FXR）结合并作为FXR激动剂的化合物。该公开进一步涉及利用这些化合物制备药物以治疗疾病和/或病况，通过这些化合物与所述核受体结合，并涉及这些化合物的合成过程。
• [EN] 6-SUBSTITUTED 2,3,4,5-TETRAHYDRO-1H-BENZO[D]AZEPINES AS 5-HT2C RECEPTOR AGONISTS<br/>[FR] 2,3,4,5-TETRAHYDRO-1H-BENZO[D]AZEPINES SUBSTITUES EN POSITION 6 EN TANT QU'AGONISTES DE RECEPTEUR 5-HT2C
  申请人：LILLY CO ELI

  公开号：WO2005082859A1

  公开（公告）日：2005-09-09

  The present invention provides 6-substituted 2,3,4,5-tetrahydro-1H-benzo[d]azepines of Formula I as selective 5-HT2C receptor agonists for the treatment of 5-HT2C associated disorders including obesity, obsessive/compulsive disorder, depression, and anxiety: I where: R6 is -C=C-R10, -O-R12, -S-R14, or -NR24R25; and other substituents are as defined in the specification.

  本发明提供了公式I中的6-取代的2,3,4,5-四氢-1H-苯并[d]氮杂环庚烯作为选择性5-HT2C受体激动剂，用于治疗与5-HT2C相关的疾病，包括肥胖症、强迫症/强迫性障碍、抑郁症和焦虑症：I其中：R6为-C=C-R10，-O-R12，-S-R14或-NR24R25；其他取代基如规范中所定义。