4-环丙基-3-氧代丁酸乙酯 | 630399-84-7

• 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: 4-环丙基-3-氧代丁酸乙酯
• 英文名称: ethyl 4-cyclopropyl-3-oxobutanoate
• CAS: 630399-84-7
• 化学式: C₉H₁₄O₃
• 分子量: 170.208
• InChiKey: CIAYBTYUFUUVDE-UHFFFAOYSA-N

物化性质

• 沸点：
  232.0±13.0 °C(Predicted)
• 密度：
  1.081±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.3
• 重原子数：
  12
• 可旋转键数：
  6
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.78
• 拓扑面积：
  43.4
• 氢给体数：
  0
• 氢受体数：
  3

安全信息

• 海关编码：
  2918300090
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H335

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 4-Cyclopropyl-3-oxo-butyric acid ethyl ester
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: 4-Cyclopropyl-3-oxo-butyric acid ethyl ester
CAS number: 630399-84-7

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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: C9H14O3
Molecular weight: 170.2

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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

反应信息

• 作为反应物：
  描述：

  4-环丙基-3-氧代丁酸乙酯 在 sodium methylate 、 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-) 、 sodium hydroxide 作用下， 以 1,4-二氧六环 、 甲醇 、 水 、 N,N-二甲基甲酰胺 为溶剂， 反应 16.0h， 生成
  参考文献：
  名称：

  Optimisation of pharmacokinetic properties in a neutral series of 11β-HSD1 inhibitors

  摘要：

  11 beta-HSD1 is increasingly seen as an attractive target for the treatment of type II diabetes and other elements of the metabolic syndrome. In this program of work we describe how a series of neutral 2-thioalkyl-pyridine 11 beta-HSD1 inhibitors were optimized in terms of their pharmacokinetic properties to give compounds with excellent bioavailability in both rat and dog through a core change to pyrimidine. A potential reactive metabolite issue with 4-thioalkyl-pyrimidines was circumvented by a switch from sulfur to carbon substitution. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2012.08.070
• 作为产物：
  描述：

  丙二酸环(亚)异丙酯 、 乙醇 、 环丙乙酸 在 盐酸 、 4-二甲氨基吡啶 、 N,N'-羰基二咪唑 作用下， 以 二氯甲烷 为溶剂， 反应 22.0h， 以528 mg的产率得到4-环丙基-3-氧代丁酸乙酯
  参考文献：
  名称：

  NITROGEN-CONTAINING HETEROCYCLIC COMPOUND OR SALT THEREOF

  摘要：

  由式[1]表示的化合物（在该式中，Z表示N、CH或类似物；X表示NH或类似物；R表示杂环烷基或类似物；R2、R3和R4中的每一个表示氢原子、卤原子、烷氧基或类似物；R5表示杂环烷基或类似物）或其盐。

  公开号：

  US20150322063A1

文献信息

• [EN] HEPATITIS B CAPSID ASSEMBLY MODULATORS<br/>[FR] MODULATEURS D'ASSEMBLAGE DE CAPSIDE DE L'HÉPATITE B
  申请人：VENATORX PHARMACEUTICALS INC

  公开号：WO2021119081A1

  公开（公告）日：2021-06-17

  Described herein are hepatitis B capsid assembly modulators and pharmaceutical compositions comprising said compounds. The subject compounds and compositions are useful for the treatment of hepatitis B.

  本文描述了乙型肝炎壳蛋白组装调节剂和包含该类化合物的药物组合物。这些化合物和组合物对于治疗乙型肝炎是有用的。
• [EN] METHOD FOR THE USE OF PYRANOINDOLE DERIVATIVES TO TREAT INFECTION WITH HEPATITIS C VIRUS<br/>[FR] METHODE D'UTILISATION DE DERIVES DU PYRANOINDOLE POUR TRAITER UNE INFECTION PAR LE VIRUS DE L'HEPATITE C
  申请人：WYETH CORP

  公开号：WO2003099275A1

  公开（公告）日：2003-12-04

  The invention is directed to methods of treating, preventing, or inhibiting a Hepatitis C viral infection in a mammal comprising containing the mammal with an effective amount of a compound of the formula: Wherein substitutions at R1, R2, R3-R12, and Y are set forth in the specification.

  这项发明涉及治疗、预防或抑制哺乳动物体内丙型肝炎病毒感染的方法，包括使用有效量的符合以下结构式的化合物来处理哺乳动物：其中R1、R2、R3-R12和Y的取代基在说明书中列出。
• SUBSTITUTED PYRIMIDIN-5-CARBOXAMIDES 281
  申请人：GILL Adrian Liam

  公开号：US20090264401A1

  公开（公告）日：2009-10-22

  A compound of formula (I): and pharmaceutically-acceptable salts thereof wherein the variable groups are defined within; their use in the inhibition of 11βHSD1, processes for making them and pharmaceutical compositions comprising them are also described.

  一种具有化学式（I）的化合物： 及其药用盐，其中变量基团在其中定义；还描述了它们在抑制11βHSD1中的应用，制备它们的方法以及包含它们的药物组合物。
• [EN] 2 -AMINO-PYRIMIDINE DERIVATIVES AS HISTAMINE H4 ANTAGONISTS<br/>[FR] DÉRIVÉS DE 2-AMINOPYRIMIDINE EN TANT QU'ANTAGONISTES D'HISTAMINE H4
  申请人：PALAU PHARMA SA

  公开号：WO2009068512A1

  公开（公告）日：2009-06-04

  2-Aminopyrimidine derivatives of formula (I), wherein the meaning of the different substituents are those indicated in the description. These compounds are useful as histamine H4 receptor antagonists.

  式(I)的2-氨基嘧啶衍生物，其中不同取代基的含义如描述中所示。这些化合物可用作组胺H4受体拮抗剂。
• [EN] SUBSTITUTED PYRAZOLYL COMPOUNDS AND METHODS OF USE THEREOF<br/>[FR] COMPOSÉS PYRAZOLYLE SUBSTITUÉS ET LEURS MÉTHODES D'UTILISATION
  申请人：CHINOOK THERAPEUTICS CANADA INC

  公开号：WO2021234547A1

  公开（公告）日：2021-11-25

  Provided herein are compounds, compositions and methods useful for inhibiting lactate dehydrogenase (LDH) activity and for the treatment, prevention and amelioration of one or more symptoms of diseases or disorders related to LDH activity, or the accumulation of oxalate, including hyperoxaluria.

  本文提供了一些化合物、组合物和方法，用于抑制乳酸脱氢酶（LDH）活性，并用于治疗、预防和改善与LDH活性或草酸积累有关的疾病或紊乱的一个或多个症状，包括高草酸尿症。