2-(甲硫基)-4-氯-6-甲基嘧啶-5-甲酸乙酯 | 583878-42-6

• 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 - 二嗪类
• 中文名称: 2-(甲硫基)-4-氯-6-甲基嘧啶-5-甲酸乙酯
• 中文别名: 乙基4-氯-6-甲基-2-(甲基硫基)嘧啶-5-甲酸酯；4-氯-6-甲基-2-(甲基磺酰基)嘧啶-5-羧酸乙酯；乙基 4-氯-6-甲基-2-(甲基硫基)嘧啶-5-甲酸酯
• 英文名称: ethyl 4-chloro-6-methyl-2-(methylthio)pyrimidine-5-carboxylate
• 英文别名: ethyl 4-chloro-6-methyl-2-methylsulfanylpyrimidine-5-carboxylate
• CAS: 583878-42-6
• 化学式: C₉H₁₁ClN₂O₂S
• 分子量: 246.718
• InChiKey: IVZWCVGIENDCRO-UHFFFAOYSA-N

物化性质

• 沸点：
  346.7±37.0 °C(Predicted)
• 密度：
  1.32±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.6
• 重原子数：
  15
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.44
• 拓扑面积：
  77.4
• 氢给体数：
  0
• 氢受体数：
  5

安全信息

• 海关编码：
  2933599090
• 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: Ethyl 4-chloro-6-methyl-2-(methylthio)pyrimidine-5-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: Ethyl 4-chloro-6-methyl-2-(methylthio)pyrimidine-5-carboxylate
CAS number: 583878-42-6

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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: C9H11ClN2O2S
Molecular weight: 246.7

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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, sulfur 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-(甲硫基)-4-氯-6-甲基嘧啶-5-甲酸乙酯 在 1,1'-双(二苯膦基)二茂铁二氯化钯(II)二氯甲烷复合物 manganese(IV) oxide 、 lithium aluminium tetrahydride 、 氨 、 溴 、 1,8-二氮杂双环[5.4.0]十一碳-7-烯 、 三乙胺 、 N,N-二异丙基乙胺 、 间氯过氧苯甲酸 作用下， 以 四氢呋喃 、 1,4-二氧六环 、 乙二醇二甲醚 、 二氯甲烷 、 氯仿 、 水 为溶剂， 反应 30.5h， 生成 2-氨基-8-乙基-4-甲基-6-(1H-吡唑-5-基)吡啶并[2,3-d]嘧啶-7(8h)-酮
  参考文献：
  名称：

  WO2008/127678

  摘要：

  公开号：
• 作为产物：
  描述：

  亚乙基丙二酸二乙酯 在 TEA 、 三氯氧磷 作用下， 以 乙醇 为溶剂， 反应 8.0h， 生成 2-(甲硫基)-4-氯-6-甲基嘧啶-5-甲酸乙酯
  参考文献：
  名称：

  Solid-phase synthesis of pyrido[2,3-d]pyrimidin-7-ones

  摘要：

  A novel solid-phase method for the synthesis of 4-methyl-pyrido[2,3-d]pyrimidin-7-one compounds with two diversity points is described. The polymer supported methylsulfonyl derivatives A(3), achieved by coupling compound G with different resin-bound amines A(1) followed by oxidation with MCPBA, are substituted with several amines R1R2NH. Final cleavage affords 126 compounds having formula H in good yield and purity. (c) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2005.10.030

文献信息

• Pyridopyrimidinones derivatives as telomerase inhibitors
  申请人：Pharmacia Italia S.p.A.

  公开号：US20040009993A1

  公开（公告）日：2004-01-15

  The invention provides novel pyrido[2,3-d]pyrimidin-7(8H)-ones derivatives active as telomerase inhibitors, the use of the derivatives as therapeutic agents, such as antitumoral agents, processes for preparation of the derivatives, and to pharmaceutical compositions comprising the derivatives.

  这项发明提供了作为端粒酶抑制剂活性的新型吡啶并[2,3-d]嘧啶-7(8H)-酮衍生物，以及这些衍生物作为治疗剂（如抗肿瘤剂）的用途，制备这些衍生物的方法，以及包含这些衍生物的药物组合物。
• [EN] NOVEL HETEROARYL AND HETEROCYCLE COMPOUNDS, COMPOSITIONS AND METHODS<br/>[FR] NOUVEAUX COMPOSÉS HÉTÉROARYLIQUES ET HÉTÉROCYCLIQUES, COMPOSITIONS ET PROCÉDÉS
  申请人：HUTCHISON MEDIPHARMA LTD

  公开号：WO2016119707A1

  公开（公告）日：2016-08-04

  The invention relates to novel heteroaryl and heterocycle compounds of formula I and pharmaceutical compositions comprising them, uses and methods thereof for inhibiting the activity of PI3K and for treating inflammatory and autoimmune diseases and cancer.

  这项发明涉及公式I的新异芳基和杂环化合物，以及包括它们的药物组合物，用途和方法，用于抑制PI3K的活性，并用于治疗炎症性和自身免疫性疾病以及癌症。
• [EN] CHEMICAL COMPOUNDS<br/>[FR] COMPOSÉS CHIMIQUES
  申请人：SMITHKLINE BEECHAM CORP

  公开号：WO2010019637A1

  公开（公告）日：2010-02-18

  The invention is directed to pyrido[4,3-d]pyrimidin-5(6H)-one derivatives. Specifically, the invention is directed to compounds according to Formula (I) wherein R1, R2, R3, and R4 are defined below. The compounds of the invention are inhibitors of PDK1 and can be useful in the treatment of disorders characterized by constitutively activated ACG kinases such as cancer and more specifically cancers of the breast, colon, and lung. Accordingly, the invention is further directed to pharmaceutical compositions comprising a compound of the invention. The invention is still further directed to methods of inhibiting PDK1 activity and treatment of disorders associated therewith using a compound of the invention or a pharmaceutical composition comprising a compound of the invention

  这项发明涉及吡啶并[4,3-d]嘧啶-5(6H)-酮衍生物。具体而言，该发明涉及符合以下式(I)的化合物，其中R1、R2、R3和R4如下所定义。该发明的化合物是PDK1的抑制剂，可用于治疗由于ACG激酶持续活化而表现出的疾病，如癌症，尤其是乳腺癌、结肠癌和肺癌。因此，该发明进一步涉及包含该发明化合物的药物组合物。该发明还进一步涉及使用该发明化合物或包含该发明化合物的药物组合物来抑制PDK1活性和治疗相关疾病的方法。
• FUSED HETEROAROMATIC PYRROLIDINONES
  申请人：Arikawa Yasuyoshi

  公开号：US20110152273A1

  公开（公告）日：2011-06-23

  Disclosed are compounds of Formula 1, and pharmaceutically acceptable salts thereof, wherein G, L 1 , L 2 , R 1 , R 2 , R 3 , and R 4 are defined in the specification. This disclosure also relates to materials and methods for preparing compounds of Formula 1, pharmaceutical compositions containing them, and their use for treating disorders, diseases, and conditions involving the immune system and inflammation, including rheumatoid arthritis, hematological malignancies, epithelial cancers (i.e., carcinomas), and other disorders, diseases, and conditions for which inhibition of SYK is indicated.

  本公开涉及公式1的化合物及其药学上可接受的盐，其中G、L1、L2、R1、R2、R3和R4在说明书中有定义。本公开还涉及制备公式1化合物的材料和方法，含有它们的药物组合物，以及它们在治疗涉及免疫系统和炎症的紊乱、疾病和病况，包括类风湿关节炎、血液恶性肿瘤、上皮癌（即癌症）和其他需要抑制SYK的紊乱、疾病和病况的用途。
• [EN] PYRROLYL SUBSTITUTED PYRIDO[2,3-D]PYRIMIDIN-7-ONES AND DERIVATIVES THEREOF AS THERAPEUTIC AGENTS<br/>[FR] PYRIDO[2,3-D]PYRIMIDIN-7-ONES PYRROLYL-SUBSTITUEES ET DERIVES DE CES DERNIERES UTILISES COMME AGENTS THERAPEUTIQUES
  申请人：WARNER LAMBERT CO

  公开号：WO2005105801A1

  公开（公告）日：2005-11-10

  The present invention provides pyrimidines of Formula (I): wherein R2, R4, R5, R6, R8 and J have any of the values defined therefor in the specification, and pharmaceutically acceptable salts thereof, that are useful as agents in the treatment of diseases, including inflammatory diseases, cardiovascular diseases, and cancers. Also provided are pharmaceutical compositions comprising one or more compounds of Formula (I).

  本发明提供了式（I）的嘧啶类化合物：其中R2、R4、R5、R6、R8和J具有规范中定义的任何值，并其药学上可接受的盐，可用作治疗疾病的药物，包括炎症性疾病、心血管疾病和癌症。还提供了包含一种或多种式（I）化合物的药物组合物。