2-氯-4H-吡啶并[1,2-a]嘧啶-4-酮 | 5418-94-0

• 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 - 吡啶并嘧啶类
• 中文名称: 2-氯-4H-吡啶并[1,2-a]嘧啶-4-酮
• 中文别名: 2-氯-4H-吡啶并[1,2-A]嘧啶-4-酮
• 英文名称: 2-chloro-4H-pyrido[1,2-a]pyrimidin-4-one
• 英文别名: 2-chloro-4H-pyrido<1,2-a>pyrimidin-4-one；2-chloropyrido[1,2-a]pyrimidin-4-one；2-Chlor-4H-pyrido<1,2-a>pyrimidin-4-on
• CAS: 5418-94-0
• 化学式: C₈H₅ClN₂O
• mdl: MFCD00457859
• 分子量: 180.593
• InChiKey: CGGMQFDVKUHJED-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1
• 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：
  32.7
• 氢给体数：
  0
• 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
• 储存条件：
  2-8°C，惰性气体

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 2-Chloro-4h-pyrido[1,2-a]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: 2-Chloro-4h-pyrido[1,2-a]pyrimidin-4-one
CAS number: 5418-94-0

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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: C8H5ClN2O
Molecular weight: 180.6

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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

反应信息

• 作为反应物：
  描述：

  2-氯-4H-吡啶并[1,2-a]嘧啶-4-酮 在 甲醇 、 sodium tetrahydroborate 、 potassium carbonate 、 三氯氧磷 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 14.67h， 生成 3-(Hydroxymethyl)-2-phenoxy-4H-pyrido[1,2-a]pyrimidin-4-one
  参考文献：
  名称：

  [EN] ANTI - INFECTIVE PYRIDO (1,2 -A) PYRIMIDINES
  [FR] PYRIDO[1,2-A]PYRIMIDINES ANTI-INFECTIEUSES

  摘要：

  公开号：

  WO2011085990A8
• 作为产物：
  描述：

  3-methoxy-3-(2-pyridylimino)-N,N-dimethylpropanamide 在 盐酸 作用下， 生成 2-氯-4H-吡啶并[1,2-a]嘧啶-4-酮
  参考文献：
  名称：

  Plueg, Carsten; Frank, Wilhelm; Wentrup, Curt, Journal of the Chemical Society. Perkin transactions II, 1999, # 6, p. 1087 - 1094

  摘要：

  DOI：

文献信息

• [EN] METTL3 INHIBITORY COMPOUNDS<br/>[FR] COMPOSÉS INHIBITEURS DE METTL3
  申请人：STORM THERAPEUTICS LTD

  公开号：WO2020201773A1

  公开（公告）日：2020-10-08

  The present invention relates to compounds of formula (I) that function as inhibitors of METTL3 (N6-adenosine-methyltransferase 70 kDa subunit) enzyme activity: X-Y-Z5 (I) wherein X, Y and Z are each as defined herein. The present invention also relates to processes for the preparation of these compounds, to pharmaceutical compositions comprising them, and to their use in the treatment of proliferative disorders, such as cancer, and autoimmune diseases, as well as other diseases or conditions in which METTL3 activity 10 is implicated.

  本发明涉及作为METTL3（N6-腺苷甲基转移酶70kDa亚基）酶活性抑制剂的化合物(I)的公式，其中X、Y和Z分别如本文所定义。本发明还涉及制备这些化合物的方法，包括含有它们的药物组合物，以及它们在治疗增殖性疾病（如癌症）和自身免疫疾病以及METTL3活性有关的其他疾病或病况中的用途。
• [EN] QUINAZOLINONE COMPOUNDS AND DERIVATIVES THEREOF<br/>[FR] COMPOSÉS QUINAZOLINONES ET LEURS DÉRIVÉS
  申请人：AMGEN INC

  公开号：WO2014036022A1

  公开（公告）日：2014-03-06

  Compounds of Formula I are useful inhibitors of tankyrase. Compounds of Formula I have the following structure: where the definitions of the variables are provided herein.

  公式I的化合物是坦克酶的有用抑制剂。公式I的化合物具有以下结构：其中变量的定义在此提供。
• [EN] POLYHETEROCYCLIC COMPOUNDS AS METTL3 INHIBITORS<br/>[FR] COMPOSÉS POLYHÉTÉROCYCLIQUES EN TANT QU'INHIBITEURS DE METTL3
  申请人：STORM THERAPEUTICS LTD

  公开号：WO2021111124A1

  公开（公告）日：2021-06-10

  The present invention relates to compounds of formula (I) that function as inhibitors of METTL3 (N6-adenosine-methyltransferase 70 kDa subunit) enzyme activity: X-Y-Z (I) wherein X, Y and Z are each as defined herein. The present invention also relates to processes for the preparation of these compounds, to pharmaceutical compositions comprising them, and to their use in the treatment of proliferative disorders, such as cancer, and autoimmune diseases, as well as other diseases or conditions in which METTL3 activity is implicated.

  本发明涉及具有以下式（I）的化合物，其作为METTL3（N6-腺苷-甲基转移酶70kDa亚基）酶活性的抑制剂：X-Y-Z（I），其中X、Y和Z如本文所定义。本发明还涉及制备这些化合物的方法，包括含有它们的药物组合物，以及它们在治疗增生性疾病（如癌症）、自身免疫疾病以及METTL3活性相关的其他疾病或病况中的用途。
• Substituted pyridopyrimidinones, 1: Convenient PTC alkylation and halogenation of 2-hydroxy-4H-pyrido[1,2-a]pyrimidin-4-one
  作者：Mohamed Abass、Aisha S. Mayas

  DOI：10.1002/hc.20245

  日期：——

  Alkylation of 2-hydroxy-4H-pyrido[1,2-a]pyrimidin-4-one (1) was investigated under solid–liquid phase transfer catalysis conditions (PTC), using tetrabutylammonium bromide and potassium carbonate. The reaction with alkyl halides led to the formation of various 2-alkoxy products, in fair yields. Reaction of compound 1 with epichlorohydrin and chloroacetonitrile, under the same PTC conditions, afforded

  使用四丁基溴化铵和碳酸钾，在固液相转移催化条件 (PTC) 下研究了 2-羟基-4H-吡啶并 [1,2-a] 嘧啶-4-one (1) 的烷基化反应。与卤代烷反应生成各种 2-烷氧基产物，产率相当。化合物 1 与表氯醇和氯乙腈在相同的 PTC 条件下反应，分别得到新的 O1,O3-二取代甘油和恶唑并吡啶并嘧啶酮甜菜碱衍生物。还使用不同的卤化剂在不同的反应条件下制备了一些 3-卤代、3,3-二卤代和/或 2,3-二卤代吡啶并 [1,2-a] 嘧啶。© 2007 Wiley Periodicals, Inc. 杂原子化学 18:19–27, 2007; 在线发表于 Wiley InterScience (www.interscience.wiley.com)。DOI 10.1002/hc.20245
• Suzuki–Miyaura cross-coupling reactions of halo derivatives of 4H-pyrido[1,2-a]pyrimidin-4-ones
  作者：Annamária Molnár、Anita Kapros、László Párkányi、Zoltán Mucsi、Gábor Vlád、István Hermecz

  DOI：10.1039/c1ob05505d

  日期：——

  cross-coupling reactions of halo derivatives of 4H-pyrido[1,2-a]pyrimidin-4-one with (het)arylboronic acids allow easy access to (het)aryl and vinyl derivatives of this bicycle in good to excellent yields, even from chloro derivatives. The sequence of reactivity of the halogen in the different positions of the ring system was also investigated. 6-Phenyl-4H-pyrido[1,2-a]pyrimidin-4-one could be prepared by thermal

  钯催化的卤素衍生物的Suzuki-Miyaura交叉偶联反应 4 H-吡啶并[1,2- a ]嘧啶-4-一与（杂）芳基硼酸一起使用，即使从氯代衍生物中也可以很容易地获得该自行车的（杂）芳基和乙烯基衍生物。还研究了卤素在环系统不同位置的反应顺序。6-苯基-4 H-吡啶并[1,2- a ]嘧啶-4-一 可以通过热环化制备 异亚丙基（6-苯基吡啶-2-基氨基）亚甲基丙二酸酯，以及少量的7-苯基-1,4-二氢-1,8-萘啶-4-酮。

表征谱图