2,4-二氯-5H-吡咯并[3,4-d]嘧啶-6(7H)-甲酸叔丁酯 | 903129-71-5

• 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 - 吡咯并嘧啶类
• 中文名称: 2,4-二氯-5H-吡咯并[3,4-d]嘧啶-6(7H)-甲酸叔丁酯
• 中文别名: 6-BOC-2,4-二氯-5,7-二氢吡咯并[3,4-D]嘧啶；N-BOC-2,4-二氯-6,7-二氢-5H-吡咯并[3,4-D]嘧啶；[3,4-D]嘧啶(N-BOC)
• 英文名称: tert-butyl 2,4-dichloro-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidine-6-carboxylate
• 英文别名: tert-butyl 2,4-dichloro-5H-pyrrolo[3,4-d]pyrimidine-6(7H)-carboxylate；tert-butyl 2,4-dichloro-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carboxylate；tert-butyl 2,4-dichloro-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
• CAS: 903129-71-5
• 化学式: C₁₁H₁₃Cl₂N₃O₂
• 分子量: 290.149
• InChiKey: WUYSMOCOXBLFKK-UHFFFAOYSA-N

物化性质

• 沸点：
  405.8±45.0 °C(Predicted)
• 密度：
  1.400±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.4
• 重原子数：
  18
• 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：
  55.3
• 氢给体数：
  0
• 氢受体数：
  4

安全信息

• 海关编码：
  2933990090
• 危险性防范说明：
  P261,P280,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H332,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: tert-Butyl 2,4-dichloro-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 2,4-dichloro-5H-pyrrolo[3,4-d]pyrimidine-6(7H)-carboxylate
CAS number: 903129-71-5

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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: C11H13Cl2N3O2
Molecular weight: 290.1

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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 chloride.

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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

制备方法与用途

N-BOC-2,4-二氯-6,7-二氢-5H-吡咯并[3,4-D]嘧啶可以作为有机合成中间体和医药中间体，主要应用于实验室研发和化工医药的生产过程。

反应信息

• 作为反应物：
  描述：

  2,4-二氯-5H-吡咯并[3,4-d]嘧啶-6(7H)-甲酸叔丁酯 在 1,1'-双(二苯膦基)二茂铁二氯化钯(II)二氯甲烷复合物 、 palladium 10% on activated carbon 盐酸 、 氢气 、 碳酸氢钠 、 sodium carbonate 、 三乙胺 作用下， 以 1,4-二氧六环 、 乙二醇二甲醚 、 乙醇 、 二氯甲烷 、 水 、 1,2-二氯乙烷 、 N,N-二甲基甲酰胺 为溶剂， 反应 7.5h， 生成 (S)-phenyl (4-(6-isopropyl-2-(3-methylmorpholino)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)phenyl)carbamate
  参考文献：
  名称：

  [EN] DIHYDROPYRROLO PYRIMIDINE DERIVATIVES AS MTOR INHIBITORS
  [FR] DÉRIVÉS DE DIHYDROPYRROLOPYRIMIDINE EN TANT QU'INHIBITEURS DE LA MTOR

  摘要：

  该发明涉及式(I)的化合物，其中X、R1、R2、T0、o的含义如描述和权利要求中所述。所述化合物可用作mTOR的抑制剂，用于治疗或预防与mTOR相关的疾病和紊乱。该发明还涉及包括所述化合物的药物组合物，以及制备这些化合物以及用作药物的用途。

  公开号：

  WO2012136622A1
• 作为产物：
  描述：

  2-氮杂丁烷-1,4-二羧酸二乙酯 在 potassium tert-butylate 、 sodium ethanolate 、 potassium carbonate 、 氯乙酸乙酯 、 三乙胺 、 sodium iodide 、 三氯氧磷 作用下， 以 乙醇 、 二氯甲烷 、 1,2-二氯乙烷 、 甲苯 为溶剂， 反应 13.0h， 生成 2,4-二氯-5H-吡咯并[3,4-d]嘧啶-6(7H)-甲酸叔丁酯
  参考文献：
  名称：

  吡咯烷[3，4-d]嘧啶衍生物、制备方法及其应 用

  摘要：

  本发明公开了一种吡咯烷[3，4-d]嘧啶衍生物、制备方法及其应用。本发明所述吡咯烷[3，4-d]嘧啶衍生物是I型胰岛素样生长因子受体(type？I？insulin-like？growth？factor？receptor，IGF-1R)的抑制剂，具有良好的抑制IGF-1R作用和癌细胞增殖抑制作用，从而可用作治疗肿瘤和相关疾病的治疗剂。

  公开号：

  CN102584828B
• 作为试剂：
  描述：

  ethyl 5-(3-nitrophenyl)-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidine-2-carboxylate 在 lithium hydroxide monohydrate 、 2,4-二氯-5H-吡咯并[3,4-d]嘧啶-6(7H)-甲酸叔丁酯 、 水 、 溶剂黄146 、 N,N-二异丙基乙胺 、 Methanaminium,N-[(dimethylamino)(3H-1,2,3-triazolo[4,5-b]pyridin-3-yloxy)methylene]-N-methyl-, hexafluorophosphate(1-) 、 锌 、 三氯氧磷 作用下， 以 四氢呋喃 、 甲醇 、 N,N-二甲基甲酰胺 为溶剂， 反应 54.0h， 生成 5-(3-acetamidophenyl)-7-(morpholin-4-yl)-N-(oxetan-3-yl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
  参考文献：
  名称：

  [EN] COMPOUNDS AND THERAPEUTIC USES THEREOF
  [FR] COMPOSÉS ET LEURS UTILISATIONS THÉRAPEUTIQUES

  摘要：

  这项发明涉及化合物、药物组合物和方法，用于治疗癌症、全身性或慢性炎症、类风湿关节炎、糖尿病、肥胖症、T细胞介导的自身免疫疾病、与IL12/IL23过度产生相关的疾病、溶酶体贮积疾病、丝状病毒感染、缺血、包括阿尔茨海默病、肌萎缩侧索硬化和额颞叶痴呆症在内的神经退行性疾病、包括SARS-CoV-2的病毒感染，以及与上述疾病和疾病相关并发症。

  公开号：

  WO2020243457A1

文献信息

• [EN] PYRIMIDINE COMPOUNDS, COMPOSITIONS AND METHODS OF USE<br/>[FR] COMPOSÉS DE PYRIMIDINE, COMPOSITIONS ET PROCÉDÉS D'UTILISATION
  申请人：GENENTECH INC

  公开号：WO2010014939A1

  公开（公告）日：2010-02-04

  Disclosed are compounds of Formula I, including steroisomers, geometric isomers, tautomers, solvates, metabolites and pharmaceutically acceptable salts thereof, that are useful in modulating PIKK related kinase signaling, e.g., mTOR, and for the treatment of diseases (e.g., cancer) that are mediated at least in part by the dysregulation of the PIKK signaling pathway (e.g., mTOR).

  揭示了公式I的化合物，包括立体异构体、几何异构体、互变异构体、溶剂合物、代谢物和其药学上可接受的盐，这些化合物在调节PIKK相关激酶信号传导方面很有用，例如mTOR，并用于治疗至少部分由PIKK信号传导途径失调引起的疾病（例如癌症）。
• [EN] PIKFYVE KINASE INHIBITORS<br/>[FR] INHIBITEURS DE KINASE PIKFYVE
  申请人：ACURASTEM INCORPORATED

  公开号：WO2021163727A1

  公开（公告）日：2021-08-19

  The present invention relates to compounds useful as inhibitors of phosphatidylinositol-3-phosphate 5-kinase (PIKfyve) as well as their use for treating diseases and disorders associated with PIKfyve.

  本发明涉及作为磷脂酰肌醇-3-磷酸5-激酶（PIKfyve）抑制剂的化合物，以及它们用于治疗与PIKfyve相关的疾病和紊乱的用途。
• [EN] 2-CYANOISOINDOLINE DERIVATIVES FOR TREATING CANCER<br/>[FR] DÉRIVÉS DE 2-CYANOISOINDOLINE POUR LE TRAITEMENT DU CANCER
  申请人：MISSION THERAPEUTICS LTD

  公开号：WO2017158388A1

  公开（公告）日：2017-09-21

  The invention relates to novel compounds of formula I which are inhibitors of deubiquitylating enzymes (DUBs) and/or desumoylating enzymes. In particular, the invention relates to the inhibition of ubiquitin C-terminal hydrolase 7 or ubiquitin specific peptidase 7 (USP7). The invention further relates to methods for the preparation of these compounds and to their use in the treatment of cancer.

  这项发明涉及公式I的新化合物，这些化合物是去泛素化酶（DUBs）和/或去泛素化酶的抑制剂。具体来说，该发明涉及抑制泛素C端水解酶7或泛素特异性肽酶7（USP7）。该发明还涉及这些化合物的制备方法以及它们在癌症治疗中的应用。
• 嘧啶衍生物及其在药物中的应用
  申请人：广东东阳光药业有限公司

  公开号：CN113135924A

  公开（公告）日：2021-07-20

  本发明公开了嘧啶衍生物及其在药物中的应用，具体地，本发明涉及一类新颖的嘧啶衍生物及包含该类化合物的药物组合物。本发明还涉及制备所述化合物和药物组合物的方法，以及在制备治疗KRAS G12C介导的疾病和/或病症的药物中的用途，特别是在制备治疗癌症的药物中的用途。
• [EN] 5,6,7,8-TETRAHYDROPYRIDO[3,4-D]PYRIMIDINE COMPOUNDS, THEIR USE AS MTOR KINASE AND PI3 KINASE INHIBITORS, AND THEIR SYNTHESES<br/>[FR] COMPOSÉS DE 5,6,7,8-TÉTRAHYDROPYRIDO[3,4-D]PYRIMIDINE, LEUR UTILISATION COMME INHIBITEURS DE LA MTOR KINASE ET DE LA PI3 KINASE, ET LEURS SYNTHÈSES
  申请人：WYETH LLC

  公开号：WO2010120996A1

  公开（公告）日：2010-10-21

  A compound of the Formula I: or a pharmaceutically acceptable salt thereof, wherein the constituent variables are as defined herein, compositions comprising the compounds, and methods for making and using the compounds.

  公式I的化合物：或其药用可接受的盐，其中组成变量如本文所述，包含该化合物的组合物，以及制造和使用该化合物的方法。