吡啶并[3,4-D]嘧啶-2,4(1H,3H)-二酮 | 21038-67-5

• 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 - 吡啶并嘧啶类
• 中文名称: 吡啶并[3,4-D]嘧啶-2,4(1H,3H)-二酮
• 英文名称: pyrido[3,4-d]pyrimidine-2,4(1H,3H)-dione
• 英文别名: 1,2,3,4-Tetrahydro-2,4-diazo-pyrido<3.4-d>pyrimidin；1H-pyrido[3,4-d]pyrimidine-2,4-dione
• CAS: 21038-67-5
• 化学式: C₇H₅N₃O₂
• mdl: MFCD07438024
• 分子量: 163.136
• InChiKey: MNNWQAIAFUMNOS-UHFFFAOYSA-N

物化性质

• 熔点：
  >320 °C
• 密度：
  1.424±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  -0.6
• 重原子数：
  12
• 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：
  71.1
• 氢给体数：
  2
• 氢受体数：
  3

安全信息

• 海关编码：
  2933990090
• 储存条件：
  室温且干燥

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: Pyrido[3,4-d]pyrimidine-2,4(1h,3h)-dione
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: Pyrido[3,4-d]pyrimidine-2,4(1h,3h)-dione
CAS number: 21038-67-5

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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.
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: C7H5N3O2
Molecular weight: 163.1

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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：

  吡啶并[3,4-D]嘧啶-2,4(1H,3H)-二酮 在 N,N-二异丙基乙胺 、 三氯氧磷 作用下， 以 二甲基亚砜 、 甲苯 为溶剂， 反应 22.33h， 生成 2-chloro-N-methyl-N-(1,1,1-trifluoropropan-2-yl)pyrido[3,4-d]pyrimidin-4-amine
  参考文献：
  名称：

  METHODS AND COMPOSITIONS FOR OCULAR CELL THERAPY

  摘要：

  本发明提供了通过CRISPR系统靶向B2M表达进行基因修饰的眼部细胞，用于眼部细胞治疗。该发明进一步提供了生成扩增的基因修饰眼部细胞群体的方法，例如角膜边缘干细胞（LSCs）或角膜内皮细胞（CECs），其中细胞的扩增涉及使用LATS抑制剂，并且细胞中的B2M表达已经降低或消除。本发明还提供了细胞群体、制剂、用途和包括所述细胞的治疗方法。

  公开号：

  US20200131474A1
• 作为产物：
  描述：

  3,4-吡啶二甲酰胺 在 lead(IV) acetate 、 N,N-二甲基甲酰胺 作用下， 生成 吡啶并[3,4-D]嘧啶-2,4(1H,3H)-二酮
  参考文献：
  名称：

  四乙酸铅的反应。第三部分 由二羧酸酰胺形成嘧啶离子和相关化合物

  摘要：

  用四乙酸铅在二甲基甲酰胺中处理邻苯二甲酰胺（X），得到1,2,3,4-四氢-2,4-二氧代喹唑啉（XI）。吡啶-2，3-和-3，4-二甲酰胺，琥珀酰胺，2-苯基琥珀酰胺和合适的N-单烷基二酰胺经历类似的环化反应。当用四乙酸铅加热时，邻氨基苯甲酸（Ⅰ）和2-氨基甲酰基烟酸（Ⅵ）可产生适当的肟类衍生物（Ⅲ）和（VII），但用2-苯基琥珀酰胺酸（VIII）则该方法失败。这些转变的机制似乎涉及异氰酸酯的初始形成。

  DOI：

  10.1039/j39680002756

文献信息

• One-Step Synthesis of 2-Chloropyrimidin-4-ol Derivatives: An Unusual Reactivity of Thiophosgene
  作者：Michael Callingham、Francesca Blum、Grégoire Pavé

  DOI：10.1021/acs.orglett.5b02375

  日期：2015.10.2

  A novel, high-yielding, one-step synthesis of 2-chloroquinazolin-4-ols and analogous bicycles from 2-aminoamides using thiophosgene is described. The scope of the reaction includes aminothioamides, amino acids, and fused heterocycle derivatives, furnishing quinazolines, oxazinones, and substituted fused pyrimidine bicycles, respectively. On the basis of observed results with substituted analogues,

  描述了一种使用硫光气从2-氨基酰胺合成2-氯喹唑啉-4-醇和类似自行车的新型，高产一步法。反应范围包括氨基硫代酰胺，氨基酸和稠合的杂环衍生物，分别提供喹唑啉，恶嗪酮和取代的稠合嘧啶自行车。根据用取代的类似物观察到的结果，认为这种转变的机理是通过异硫氰酸酯中间体发生的，然后是硫光气在硫醇中间体上的意外的化学选择性反应。
• [EN] GLUCOSE UPTAKE INHIBITORS<br/>[FR] INHIBITEURS D'ABSORPTION DU GLUCOSE
  申请人：KADMON CORP LLC

  公开号：WO2016210330A1

  公开（公告）日：2016-12-29

  Provided hererin are compounds that modulate glucose uptake activityand are useful for treating cancer, autoimmune diseases, inflammation, infectious diseases, and metabolic diseases. In certain embodiments, the compounds modulate glucose uptake activity by modulating cellular components, including, but not limited to those related to glycolysis and known transporters/co-transporters of glucose such as GLUT1 and other GLUT family members/alternative hexose transporters. In certain embodiments, the compounds have the structure of formula I: Formula (I) wherein the variables have the values disclosed herein.

  本文提供了调节葡萄糖摄取活性的化合物，可用于治疗癌症、自身免疫疾病、炎症、传染病和代谢性疾病。在某些实施例中，这些化合物通过调节细胞组分来调节葡萄糖摄取活性，包括但不限于与糖酵解和已知的葡萄糖转运蛋白/共转运蛋白（如GLUT1和其他GLUT家族成员/替代己糖转运蛋白）有关的组分。在某些实施例中，这些化合物具有以下结构的结构：公式（I）其中变量具有此处披露的值。
• Azaisatoic anhydrides
  申请人：The Sherwin-Williams Company

  公开号：US03947416A1

  公开（公告）日：1976-03-30

  A method for producing heterocyclic acid anhydrides and pyrimidinediones from the corresponding acids, dicarboxamides, 2,3-and 3,4-pyridinedicarboxamides, and N-monosubstituted 2,3-and 3,4-pyridinedicarboxamides, in which the aforesaid compounds are reacted with lead tetra-acetate in the presence of a suitable anhydrous inert solvent.

  一种从相应的酸、二羧酰胺、2,3-和3,4-吡啶二羧酰胺以及N-单取代的2,3-和3,4-吡啶二羧酰胺中制备杂环酸酐和嘧啶二酮的方法，其中上述化合物在适当无水惰性溶剂的存在下与醋酸四铅反应。
• [EN] HISTONE DEMETHYLASE INHIBITORS<br/>[FR] INHIBITEURS D'HISTONE DÉMÉTHYLASE
  申请人：QUANTICEL PHARMACEUTICALS INC

  公开号：WO2014151106A1

  公开（公告）日：2014-09-25

  The present invention relates generally to compositions and methods for treating cancer and neoplastic disease. Provided herein are substituted pyrido[3,4-d]pyrimidin-4-one derivative compounds and pharmaceutical compositions comprising said compounds. The subject compounds and compositions are useful for inhibition of histone demethylase. Furthermore, the subject compounds and compositions are useful for the treatment of cancer, such as prostate cancer, breast cancer, bladder cancer, lung cancer and/or melanoma and the like.

  本发明一般涉及治疗癌症和肿瘤性疾病的组合物和方法。本文提供了取代的吡啶并[3,4-d]嘧啶-4-酮衍生物化合物和包含该化合物的药物组合物。所述化合物和组合物对组蛋白去甲基化酶的抑制具有用处。此外，所述化合物和组合物对癌症的治疗有用，如前列腺癌、乳腺癌、膀胱癌、肺癌和/或黑色素瘤等。
• 杂环并嘧啶二酮类化合物制备方法
  申请人：贵州医科大学

  公开号：CN107698587A

  公开（公告）日：2018-02-16

  杂环并嘧啶二酮类化合物制备方法，涉及药物化学技术。本发明包括下述步骤：1)邻氨基甲腈杂环化合物与催化剂混合形成混合物，所述催化剂为[HDBN+][TFE‑]；2)在CO2环境下，混合物加热，反应；3)待温度冷却到室温，调节PH值至中性，萃取分离收集有机相，干燥，过滤，然后蒸发，柱色谱分离得到杂环并嘧啶二酮类化合物。本发明成本低，环境友好，制备过程简单，底物适应范围广泛。

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