7-氯噻唑并[5,4-D]嘧啶 | 13316-12-6

• 物质功能分类: 医药中间体 - 杂环化合物 - 嘧啶类化合物
• 分子结构分类: 有机化合物 - 有机杂环化合物 - 1,3-噻唑并[5,4-d]嘧啶
• 中文名称: 7-氯噻唑并[5,4-D]嘧啶
• 中文别名: 7-氯噻唑并[5,4-d]嘧啶
• 英文名称: 7-chlorothiazolo[5,4-d]pyrimidine
• 英文别名: 7-chloro-[1,3]thiazolo[5,4-d]pyrimidine
• CAS: 13316-12-6
• 化学式: C₅H₂ClN₃S
• 分子量: 171.61
• InChiKey: HGYFXAHDBRHZGF-UHFFFAOYSA-N

物化性质

• 熔点：
  152-154℃
• 沸点：
  295℃
• 密度：
  1.639
• 闪点：
  132℃

计算性质

• 辛醇/水分配系数(LogP)：
  2
• 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：
  66.9
• 氢给体数：
  0
• 氢受体数：
  4

安全信息

• 海关编码：
  2934999090
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H302,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
Product Name: 7-Chlorothiazolo[5,4-d]pyrimidine
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: 7-Chlorothiazolo[5,4-d]pyrimidine
CAS number: 13316-12-6

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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: C5H2ClN3S
Molecular weight: 171.6

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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 chloride, 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：

  7-氯噻唑并[5,4-D]嘧啶 在 三异丙基硅烷 、 N,N-二异丙基乙胺 、 三氟乙酸 作用下， 以 N-甲基吡咯烷酮 、 水 、 二甲基亚砜 为溶剂， 反应 19.0h， 生成
  参考文献：
  名称：

  通过[3 + 2]环加成合成3-氮杂双环[3.2.0]庚烷衍生的结构单元

  摘要：

  描述了通过环丁烯-1-羧酸酯和甲亚胺叶立德的[3 + 2]环加成反应合成3-氮杂双环[3.2.0]庚烷的结构单元。结果表明标题双环支架是一个三维模板，与基于铅的平行合成很好地兼容。

  DOI：

  10.1002/ejoc.201800972
• 作为产物：
  描述：

  噻唑并[5,4-d]嘧啶-7(4H)-酮 在 三氯氧磷 作用下， 生成 7-氯噻唑并[5,4-D]嘧啶
  参考文献：
  名称：

  Stimulation of cortical bone formation with thienopyrimidine based inhibitors of Notum Pectinacetylesterase

  摘要：

  A group of small molecule thienopyrimidine inhibitors of Notum Pectinacetylesterase are described. We explored both 2-((5,6-thieno[2,3-d]pyrimidin-4-yl)thio)acetic acids and 2-((6,7-thieno[3,2-d]pyrimidin-4-yl)thio)acetic acids. In both series, highly potent, orally active Notum Pectinacetylesterase inhibitors were identified. (C) 2016 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2016.02.021

文献信息

• ION CHANNEL INHIBITOR COMPOUNDS FOR CANCER TREATMENT
  申请人：Centre National de la Recherche Scientifique

  公开号：US20210009581A1

  公开（公告）日：2021-01-14

  The present invention concerns a compound of following general formula (I): where: either R is an R 1 group and R′ is an -A 1 -Cy 1 group, or R is an -A 1 -Cy 1 group and R′ is an R 1 group, R 1 particularly being H or (C 1 -C 6 )alkyl group; A 1 being an —NH— radical or —NH—CH 2 — radical; Cy 1 particularly being a phenyl group, A is a fused (hetero)aromatic ring having 5 to 7 atoms, for use for treating cancer.

  本发明涉及以下一般式（I）的化合物： 其中： R是R1基团且R′是-A1-Cy1基团，或者R是-A1-Cy1基团且R′是R1基团， 其中R1特别是H或（C1-C6）烷基基团； A1是—NH—基团或—NH—CH2—基团； Cy1特别是苯基， A是具有5到7个原子的融合（杂）芳香环， 用于治疗癌症。
• HETEROCYCLIC COMPOUNDS AND USES THEREOF
  申请人：Ren Pingda

  公开号：US20120122838A1

  公开（公告）日：2012-05-17

  Compounds and pharmaceutical compositions that modulate kinase activity, including PI3 kinase activity, and compounds, pharmaceutical compositions, and methods of treatment of diseases and conditions associated with kinase activity, including PI3 kinase activity, are described herein.

  调节激酶活性的化合物和药物组合物，包括PI3激酶活性，以及与激酶活性相关的疾病和病况的化合物、药物组合物和治疗方法在此进行描述。
• [EN] STING MODULATOR COMPOUNDS, AND METHODS OF MAKING AND USING<br/>[FR] COMPOSÉS MODULATEURS DE STING, ET PROCÉDÉS DE FABRICATION ET D'UTILISATION
  申请人：TAKEDA PHARMACEUTICALS CO

  公开号：WO2019092660A1

  公开（公告）日：2019-05-16

  The present disclosure provides STING modulators/agonists, and methods of synthesis and methods for using for the prophylaxis or treatment of cancer and other STING-related diseases. The present disclosure relates to a compound represented by the Formula (I): wherein each symbol is as defined in the description, or a pharmaceutically acceptable salt thereof.

  本公开提供STING调节剂/激动剂，以及合成方法和用于预防或治疗癌症和其他STING相关疾病的方法。本公开涉及由式(I)表示的化合物：其中每个符号如描述中定义，或其药用可接受盐。
• HETEROCYCLIC COMPOUNDS AND METHODS OF USE
  申请人：Heald Robert

  公开号：US20120202785A1

  公开（公告）日：2012-08-09

  Formula I compounds, including stereoisomers, geometric isomers, tautomers, metabolites and pharmaceutically acceptable salts thereof, are useful for inhibiting the delta isoform of PI3K, and for treating disorders mediated by lipid kinases such as inflammation, immunological disorders, and cancer. Methods of using compounds of Formula I for in vitro, in situ, and in vivo diagnosis, prevention or treatment of such disorders in mammalian cells, or associated pathological conditions, are disclosed.

  化学式I类化合物，包括立体异构体、几何异构体、互变异构体、代谢物及其药学上可接受的盐，对抑制PI3K的δ异构体以及治疗由脂质激酶介导的疾病，如炎症、免疫性疾病和癌症，具有用途。公开了利用化合物I类进行体外、体内和体内诊断、预防或治疗哺乳动物细胞中的这类疾病，或相关的病理状况的方法。
• [EN] HERBICIDAL COMPOUNDS<br/>[FR] COMPOSÉS HERBICIDES
  申请人：SYNGENTA CROP PROTECTION AG

  公开号：WO2021058595A1

  公开（公告）日：2021-04-01

  Compounds of the formula (I) wherein the substituents are as defined in claim 1, useful as a pesticides, especially as herbicides.

  式(I)的化合物，其中取代基如权利要求1所定义，作为杀虫剂特别是除草剂时有用。