7H-吡咯并[2,3-d]嘧啶-4-甲腈 | 1005206-16-5

• 物质功能分类: 医药中间体 - 嘧啶类化合物
• 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: 7H-吡咯并[2,3-d]嘧啶-4-甲腈
• 中文别名: 7H-吡咯并[2,3-D]嘧啶-4-甲腈
• 英文名称: 7H-pyrrolo[2,3-d]pyrimidine-4-carbonitrile
• CAS: 1005206-16-5
• 化学式: C₇H₄N₄
• mdl: MFCD17015948
• 分子量: 144.136
• InChiKey: NEVJGNPIKVWRGX-UHFFFAOYSA-N

物化性质

• 密度：
  1.44

计算性质

• 辛醇/水分配系数(LogP)：
  0.7
• 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：
  65.4
• 氢给体数：
  1
• 氢受体数：
  3

安全信息

• 海关编码：
  2933990090
• 危险性防范说明：
  P280,P305+P351+P338
• 危险性描述：
  H302
• 储存条件：
  室温且干燥环境下使用。

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 7H-Pyrrolo[2,3-d]pyrimidine-4-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: 7H-Pyrrolo[2,3-d]pyrimidine-4-carbonitrile
CAS number: 1005206-16-5

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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: C7H4N4
Molecular weight: 144.1

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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.

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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：

  7H-吡咯并[2,3-d]嘧啶-4-甲腈 在 palladium 10% on activated carbon 盐酸 、 氢气 作用下， 以 乙醇 、 水 为溶剂， 反应 6.0h， 生成 C-(7H-pyrrolo[2,3d]pyrimidin-4-yl)-methylamine dihydrochloride
  参考文献：
  名称：

  WO2007/48070

  摘要：

  公开号：
• 作为产物：
  描述：

  7-(toluene-4-sulfonyl)-7H-pyrrolo[2,3-d]pyrimidine-4-carbonitrile 在 四丁基氟化铵 作用下， 以 四氢呋喃 为溶剂， 反应 1.0h， 生成 7H-吡咯并[2,3-d]嘧啶-4-甲腈
  参考文献：
  名称：

  [EN] PYRROLO[2,3-D]PYRIMIDINE DERIVATIVES AS CGRP RECEPTOR ANTAGONISTS
  [FR] DÉRIVÉS DE PYRROLO[2,3-D]PYRIMIDINE CONVENANT COMME ANTAGONISTES DU RÉCEPTEUR GCRP

  摘要：

  本发明涉及新型化合物，这些化合物是CGRP受体拮抗剂，涉及它们的制备方法，含有它们的组合物，以及它们在治疗偏头痛、头痛和丛集性头痛中的应用。

  公开号：

  WO2009080682A1

文献信息

• [EN] THERAPEUTIC INHIBITORY COMPOUNDS<br/>[FR] COMPOSÉS INHIBITEURS THÉRAPEUTIQUES
  申请人：LIFESCI PHARMACEUTICALS INC

  公开号：WO2018011628A1

  公开（公告）日：2018-01-18

  Provided herein are heterocyclic derivative compounds and pharmaceutical compositions comprising said compounds that are useful for inhibiting plasma kallikrein. Furthermore, the subject compounds and compositions are useful for the treatment of diseases wherein the inhibition of plasma kallikrein inhibition has been implicated, such as angioedema and the like.

  本文提供了杂环衍生物化合物和包含这些化合物的药物组合物，用于抑制血浆激肽酶。此外，这些化合物和组合物对于治疗血浆激肽酶抑制已被证实有关的疾病，如血管性水肿等，具有益处。
• GSK-3BETAINHIBITOR
  申请人：Itoh Fumio

  公开号：US20100069381A1

  公开（公告）日：2010-03-18

  For the purpose of providing a GSK-3β inhibitor containing an oxadiazole compound or a salt thereof or a prodrug thereof useful as an agent for the prophylaxis or treatment of a GSK-3β-related pathology or disease, the present invention provides a GSK-3β inhibitor containing a compound represented by the formula (I): wherein each symbol is as defined in the specification, or a salt thereof or a prodrug thereof.

  为了提供一种含有噁二唑化合物或其盐或其前药的GSK-3β抑制剂，用作GSK-3β相关病理或疾病的预防或治疗剂，本发明提供了一种含有由以下式（I）表示的化合物的GSK-3β抑制剂： 其中每个符号如规范中定义，或其盐或其前药。
• Compounds and methods of use
  申请人：Germain Julie

  公开号：US20070185171A1

  公开（公告）日：2007-08-09

  Selected compounds are effective for prophylaxis and treatment of diseases, such as angiogenesis mediated diseases. The invention encompasses novel compounds, analogs, prodrugs and pharmaceutically acceptable salts thereof, pharmaceutical compositions and methods for prophylaxis and treatment of diseases and other maladies or conditions involving, cancer and the like. The subject invention also relates to processes for making such compounds as well as to intermediates useful in such processes.

  所选化合物对于预防和治疗血管生成介导的疾病等疾病有效。该发明涵盖了新颖的化合物、类似物、前药和其药学上可接受的盐、药物组合物以及预防和治疗癌症等涉及疾病和其他疾病或病况的方法。该发明还涉及制造这种化合物的过程以及在这种过程中有用的中间体。
• Method for preparing 6-substituted-7-aza-indoles
  申请人：Amgen Inc.

  公开号：US08247556B2

  公开（公告）日：2012-08-21

  The invention encompasses a method for preparing 6-susbtituted-7-aza-indoles.

  本发明涵盖了一种制备6-取代基-7-氮杂吲哚的方法。
• GSK-3β inhibitor
  申请人：Itoh Fumio

  公开号：US08492378B2

  公开（公告）日：2013-07-23

  For the purpose of providing a GSK-3β inhibitor containing an oxadiazole compound or a salt thereof or a prodrug thereof useful as an agent for the prophylaxis or treatment of a GSK-3β-related pathology or disease, the present invention provides a GSK-3β inhibitor containing a compound represented by the formula (I): wherein each symbol is as defined in the specification, or a salt thereof or a prodrug thereof.

  为了提供一种含有噁唑烷化合物或其盐或前药的GSK-3β抑制剂，该抑制剂可用作GSK-3β相关病理或疾病的预防或治疗剂，本发明提供了一种包含式（I）所表示的化合物的GSK-3β抑制剂：其中每个符号如规范中所定义，或其盐或前药。