2-乙氧亚甲基乙酰乙酸乙酯 | 3788-94-1

• 物质功能分类: 化学试剂 - 有机试剂 - 酯类
• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 酮酸及其衍生物
• 中文名称: 2-乙氧亚甲基乙酰乙酸乙酯
• 中文别名: 2-(3-苯氧苯基)-吡咯烷；乙氧亚甲基乙酰乙酸乙酯;；乙氧亚甲基乙酰乙酸乙酯
• 英文名称: 2-ethoxymethylene-3-oxobutanoic acid ethyl ester
• 英文别名: ethyl (ethoxymethylidene)acetoacetate；ethyl 2-(ethoxymethylene)-3-oxobutanoate；ethyl 2-(ethoxymethylene)acetoacetate；ethyl 2-(ethoxymethylidene)-3-oxobutanoate
• CAS: 3788-94-1
• 化学式: C₉H₁₄O₄
• mdl: MFCD06797311
• 分子量: 186.208
• InChiKey: FNASCUBBFNCFQO-UHFFFAOYSA-N

物化性质

• 沸点：
  266°C(lit.)
• 密度：
  1.049±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1
• 重原子数：
  13
• 可旋转键数：
  6
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.555
• 拓扑面积：
  52.6
• 氢给体数：
  0
• 氢受体数：
  4

安全信息

• 海关编码：
  2918990090
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H227,H302,H315,H319,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: Ethyl 2-(ethoxymethylene)acetoacetate
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 2-(ethoxymethylene)acetoacetate
CAS number: 3788-94-1

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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: C9H14O4
Molecular weight: 186.2

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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.

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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

用途：用于合成亮菌甲素的中间体。

反应信息

• 作为反应物：
  描述：

  2-乙氧亚甲基乙酰乙酸乙酯 在 二苯醚 作用下， 生成 3-acetyl-4-hydroxy-6-nitroquinoline
  参考文献：
  名称：

  Mapata; Desai, Journal of the Indian Chemical Society, 1954, vol. 31, p. 951,955

  摘要：

  DOI：
• 作为产物：
  描述：

  2-甲酰基-3-氧代丁酸乙酯 、 原甲酸三乙酯 生成 2-乙氧亚甲基乙酰乙酸乙酯
  参考文献：
  名称：

  Claisen, Justus Liebigs Annalen der Chemie, 1897, vol. 297, p. 57

  摘要：

  DOI：

文献信息

• 香豆素曼尼希碱及其在防治神经退行性疾病中的用途
  申请人：中国医学科学院药物研究所

  公开号：CN108203423A

  公开（公告）日：2018-06-26

  本发明涉及一类新的香豆素曼尼希碱及其药学上可接受的盐，这类化合物的制备方法，含有这类化合物的药物组合物，这类化合物在制备预防或治疗神经退行性疾病药物中的应用，尤其是在制备预防或治疗阿尔茨海默病、帕金森氏病、肌肉萎缩性侧索硬化症、多发性硬化病药物中的应用。
• [EN] FUSED TRICYCLIC COMPOUNDS AND USES THEREOF IN MEDICINE<br/>[FR] COMPOSÉS TRYCICLIQUES CONDENSÉS ET UTILISATIONS CORRESPONDANTES EN MÉDECINE
  申请人：SUNSHINE LAKE PHARMA CO LTD

  公开号：WO2018219356A1

  公开（公告）日：2018-12-06

  The present invention relates to a fused tricyclic compound and use thereof as a medicament, in particular as a medicament for the treatment and/or prevention of hepatitis B. Specifically, the invention relates to a compound having Formula (I) or a stereoisomer, a tautomer, an N-oxide, a solvate, a metabolite, a pharmaceutically acceptable salt or a prodrug thereof, wherein each variate is as defined in specification. The invention also relates to the use of the compound having Formula (I) or a stereoisomer, a tautomer, an N-oxide, a solvate, a metabolite, a pharmaceutically acceptable salt or a prodrug thereof as a medicament, especially as a medicament for the treatment and/or prevention of hepatitis B.

  本发明涉及一种融合三环化合物及其作为药物的用途，特别是作为治疗和/或预防乙型肝炎的药物。具体地，本发明涉及具有化学式（I）或其立体异构体、互变异构体、N-氧化物、溶剂合物、代谢物、药学上可接受的盐或其前药的化合物，其中每个变量如规范中所定义。本发明还涉及将具有化学式（I）或其立体异构体、互变异构体、N-氧化物、溶剂合物、代谢物、药学上可接受的盐或其前药用作药物，特别是作为治疗和/或预防乙型肝炎的药物。
• 新型异喹啉类化合物及其医药用途
  申请人：银杏树药业（苏州）有限公司

  公开号：CN108727378A

  公开（公告）日：2018-11-02

  本发明涉及通式（A）所示异喹啉类化合物或其立体异构体、可药用盐、水合物、溶剂化物或结晶，及其药用组合物和作为抗病毒药物的应用，本发明异喹啉类化合物同时具有抑制乙肝DNA活性和抑制乙肝表面抗原活性，本发明特别涉及它们在制备用于治疗和/或预防乙型肝炎及其乙肝病毒(HBV)等病毒感染性疾病的药物中的应用，特别是作为乙肝表面抗原抑制剂（HBV Surface antigen inhibitors)和乙肝DNA抑制剂（HBV DNA production inhibitors)药物用于治疗和/或预防乙型肝炎和乙肝病毒中的应用。
• [EN] NOVEL DIHYDROQUINOLIZINONES FOR THE TREATMENT AND PROPHYLAXIS OF HEPATITIS B VIRUS INFECTION<br/>[FR] NOUVELLES DIHYDROQUINOLIZINONES POUR LE TRAITEMENT ET LA PROPHYLAXIE D'UNE INFECTION PAR LE VIRUS DE L'HÉPATITE B
  申请人：HOFFMANN LA ROCHE

  公开号：WO2015173164A1

  公开（公告）日：2015-11-19

  The invention provides novel compounds having the general formula: wherein R1, R2, R3, R4, R5, R6, X and Y are as described in the description and in the claims, as well as or pharmaceutically acceptable salts, or enantiomers, or diastereomers thereof. The invention also contains compositions including the compounds and methods of using the compounds.

  该发明提供了具有以下一般式的新化合物：其中R1、R2、R3、R4、R5、R6、X和Y如描述和权利要求中所述，以及其药学上可接受的盐，或对映体，或非对映异构体。该发明还包括包括这些化合物的组合物和使用这些化合物的方法。
• [EN] NOVEL 6,7-DIHYDROBENZO[A]QUINOLIZIN-2-ONE DERIVATIVES FOR THE TREATMENT AND PROPHYLAXIS OF HEPATITIS B VIRUS INFECTION<br/>[FR] NOUVEAUX DÉRIVÉS DE 6,7-DIHYDROBENZO[A]QUINOLIZIN-2-ONE POUR LE TRAITEMENT ET LA PROPHYLAXIE D'UNE INFECTION PAR LE VIRUS DE L'HÉPATITE B
  申请人：HOFFMANN LA ROCHE

  公开号：WO2016071215A1

  公开（公告）日：2016-05-12

  The invention provides novel compounds having the general formula (I) wherein R1 to R6, W and X are as described herein and their pharmaceutically acceptable salt, enantiomer or diastereomer thereof, and compositions including the compounds and methods of using the compounds.

  这项发明提供了具有一般式（I）的新化合物，其中R1至R6、W和X如本文所述，以及它们的药用盐、对映体或二对映体，以及包括这些化合物的组合物和使用这些化合物的方法。