2-氨基-5H-吡咯并[3,4-D]嘧啶-6(7H)-甲酸叔丁酯 | 1105187-42-5

• 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: 2-氨基-5H-吡咯并[3,4-D]嘧啶-6(7H)-甲酸叔丁酯
• 中文别名: 2-氨基-5H-吡咯并[3,4-d]嘧啶-6(7H)-甲酸叔丁酯
• 英文名称: 2-amino-5H-pyrrolo[3,4-D]pyrimidin-6(7H)-carboxylic acid tert-butyl ester
• 英文别名: tert-butyl 2-amino-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate；tert-butyl 2-amino-5h-pyrrolo[3,4-d]pyrimidine-6(7h)-carboxylate
• CAS: 1105187-42-5
• 化学式: C₁₁H₁₆N₄O₂
• 分子量: 236.274
• InChiKey: CCGFCEXVKKHXQK-UHFFFAOYSA-N

物化性质

• 沸点：
  428.2±55.0 °C(Predicted)
• 密度：
  1.273

计算性质

• 辛醇/水分配系数(LogP)：
  0.1
• 重原子数：
  17
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.55
• 拓扑面积：
  81.3
• 氢给体数：
  1
• 氢受体数：
  5

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: tert-Butyl 2-amino-5h-pyrrolo[3,4-d]pyrimidine-6(7h)-carboxylate
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: tert-Butyl 2-amino-5h-pyrrolo[3,4-d]pyrimidine-6(7h)-carboxylate
CAS number: 1105187-42-5

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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: C11H16N4O2
Molecular weight: 236.3

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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：

  2-氨基-5H-吡咯并[3,4-D]嘧啶-6(7H)-甲酸叔丁酯 在 盐酸 、 tris-(dibenzylideneacetone)dipalladium(0) 、 sodium isobutoxide 、 4,5-双二苯基膦-9,9-二甲基氧杂蒽 作用下， 以 1,4-二氧六环 、 二氯甲烷 为溶剂， 反应 20.0h， 生成 tert-butyl 4-[2-(3,5-dimethylanilino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]piperidine-1-carboxylate
  参考文献：
  名称：

  FUSED PYRIMIDINE COMPOUNDS AND PHARMACEUTICAL COMPOSITIONS THEREOF FOR THE TREATMENT OF FIBROTIC DISEASES

  摘要：

  本发明公开了根据式I的化合物：其中A、B、R1、R2和Cy如本文所定义。本发明涉及抑制自体脂肪酶（NPP2或ENPP2）的化合物，其生产方法，包含其的药物组合物，以及使用该化合物进行预防和/或治疗纤维化疾病、增生性疾病、炎症性疾病、自身免疫疾病、呼吸系统疾病、心血管疾病、神经退行性疾病、皮肤疾病、疼痛和/或异常血管生成相关疾病的方法。

  公开号：

  EP3782997A1
• 作为产物：
  描述：

  tert-butyl (3Z)-3-(dimethylaminomethylene)-4-oxo-pyrrolidine-1-carboxylate 、 碳酸胍 在 sodium acetate 作用下， 反应 42.0h， 生成 2-氨基-5H-吡咯并[3,4-D]嘧啶-6(7H)-甲酸叔丁酯
  参考文献：
  名称：

  FUSED PYRIMIDINE COMPOUNDS AND PHARMACEUTICAL COMPOSITIONS THEREOF FOR THE TREATMENT OF FIBROTIC DISEASES

  摘要：

  本发明公开了根据式I的化合物：其中A、B、R1、R2和Cy如本文所定义。本发明涉及抑制自体脂肪酶（NPP2或ENPP2）的化合物，其生产方法，包含其的药物组合物，以及使用该化合物进行预防和/或治疗纤维化疾病、增生性疾病、炎症性疾病、自身免疫疾病、呼吸系统疾病、心血管疾病、神经退行性疾病、皮肤疾病、疼痛和/或异常血管生成相关疾病的方法。

  公开号：

  EP3782997A1

文献信息

• Organic Compounds and their uses
  申请人：Britt Shawn D.

  公开号：US20100240638A1

  公开（公告）日：2010-09-23

  The present application describes macrocyclic compounds of formula (I) with NS3 protease inhibitory activity for treating hepatitis C virus infection.

  本申请描述了公式（I）的大环化合物，具有NS3蛋白酶抑制活性，用于治疗丙型肝炎病毒感染。
• Autotaxin facilitates selective LPA receptor signaling
  作者：Fernando Salgado-Polo、Razvan Borza、Minos-Timotheos Matsoukas、Florence Marsais、Catherine Jagerschmidt、Ludovic Waeckel、Wouter H. Moolenaar、Paul Ford、Bertrand Heckmann、Anastassis Perrakis

  DOI：10.1016/j.chembiol.2022.12.006

  日期：2023.1
• Organic Compounds and Their Uses
  申请人：Brandl Trixi

  公开号：US20070286842A1

  公开（公告）日：2007-12-13

  The present application describes organic compounds that are useful for the treatment, prevention and/or amelioration of human diseases.
• ORGANIC COMPOUNDS AND THEIR USES
  申请人：Brandl Trixi

  公开号：US20100331243A1

  公开（公告）日：2010-12-30

  The present application describes organic compounds that are useful for the treatment, prevention and/or amelioration of human diseases.
• US7825152B2
  申请人：——

  公开号：US7825152B2

  公开（公告）日：2010-11-02