5-溴-3,7-二氢-4H-吡咯[2,3-d]嘧啶-4-酮 | 22276-97-7

• 物质功能分类: 有机原料 - 杂环化合物
• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡咯并嘧啶类
• 中文名称: 5-溴-3,7-二氢-4H-吡咯[2,3-d]嘧啶-4-酮
• 中文别名: 5-溴-3,7-二氢-4H-吡咯并[2,3-D]嘧啶-4-酮；5-溴-3,7-二氢-4H-吡咯[2,3-D]嘧啶-4-酮；5-溴-3,7-二氢-4H-吡咯并[2,3-d]嘧啶-4-酮
• 英文名称: 4(3H)-oxo-5-bromo-7H-pyrrolo<2,3-d>pyrimidine
• 英文别名: 5-bromo-3H-pyrrolo[2,3-d]pyrimidin-4(7H)-one；5-Brom-3,4-dihydro-7H-pyrrolo<2.3-d>pyrimidin-4-on；5-bromo-3,7-dihydro-pyrrolo[2,3-d]pyrimidin-4-one；5-Bromo-3,7-dihydro-4h-pyrrolo[2,3-d]pyrimidin-4-one；5-bromo-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
• CAS: 22276-97-7
• 化学式: C₆H₄BrN₃O
• 分子量: 214.021
• InChiKey: XJUAXRSIRZNYBE-UHFFFAOYSA-N

物化性质

• 沸点：
  536.6±35.0 °C(Predicted)
• 密度：
  2.22±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.5
• 重原子数：
  11
• 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：
  57.2
• 氢给体数：
  2
• 氢受体数：
  2

安全信息

• 海关编码：
  2933990090
• 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: 5-Bromo-3,7-dihydro-4h-pyrrolo[2,3-d]pyrimidin-4-one
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: 5-Bromo-3,7-dihydro-4h-pyrrolo[2,3-d]pyrimidin-4-one
CAS number: 22276-97-7

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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: C6H4BrN3O
Molecular weight: 214.0

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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.

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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

• 作为产物：
  描述：

  4-羟基吡咯并[2,3-d]嘧啶 在 牛血清白蛋白 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 生成 5-溴-3,7-二氢-4H-吡咯[2,3-d]嘧啶-4-酮
  参考文献：
  名称：

  Process for the synthesis of 4-hydroxy-5-halopyrrold[2,3-d]pyrimidine

  摘要：

  4-羟基吡咯并[2,3-d]嘧啶在惰性有机溶剂存在下通过硅烷化在C-5位置发生特异卤代反应，可进行碘化、溴化或氯化。

  公开号：

  US05235053A1

文献信息

• [EN] HETEROAROMATIC NMDA RECEPTOR MODULATORS AND USES THEREOF<br/>[FR] MODULATEURS DES RÉCEPTEURS NMDA HÉTÉROAROMATIQUES ET UTILISATIONS DE CEUX-CI
  申请人：LUC THERAPEUTICS

  公开号：WO2017100591A1

  公开（公告）日：2017-06-15

  Disclosed herein, in part, are heteroaromatic compounds and methods of use in treating neuropsychiatric disorders, e.g., schizophrenia and major depressive disorder. Pharmaceutical compositions and methods of making heteroaromatic compounds are provided. The compounds are contemplated modulate the NMDA receptor.

  本文披露了杂环芳烃化合物及其在治疗神经精神障碍，例如精神分裂症和重度抑郁症中的用途方法。提供了药物组合物和制备杂环芳烃化合物的方法。这些化合物被认为可以调节NMDA受体。
• Process for the synthesis of 4-hydroxy-5-halopyrrolo 2,3-D pyrimidine intermediates
  申请人：ELI LILLY AND COMPANY

  公开号：EP0576211A2

  公开（公告）日：1993-12-29

  4-Hydroxypyrrolo[2,3-d]pyrimidines are regiospecifically halogenated at the C-5 position by silylation in the presence of an inert organic solvent and iodination, bromination or chlorination.

  4-羟基吡咯并[2,3-d]嘧啶是在惰性有机溶剂存在下，通过硅烷化、碘化、溴化或氯化反应，在 C-5 位进行特定的区域卤化。
• Heteroaromatic NMDA receptor modulators and uses thereof
  申请人：Cadent Therapeutics, Inc.

  公开号：US10626122B2

  公开（公告）日：2020-04-21

  Disclosed herein, in part, are heteroaromatic compounds and methods of use in treating neuropsychiatric disorders, e.g., schizophrenia and major depressive disorder. Pharmaceutical compositions and methods of making heteroaromatic compounds are provided. The compounds are contemplated modulate the NMDA receptor.

  本文部分公开了杂芳香族化合物和用于治疗神经精神疾病（如精神分裂症和重度抑郁症）的方法。提供了药物组合物和制造杂芳香族化合物的方法。这些化合物可以调节 NMDA 受体。
• HETEROAROMATIC NMDA RECEPTOR MODULATORS AND USES THEREOF
  申请人：Cadent Therapeutics, Inc.

  公开号：EP3386591B1

  公开（公告）日：2020-06-24
• US5235053A
  申请人：——

  公开号：US5235053A

  公开（公告）日：1993-08-10