环丙甲酰丙酮 | 21573-10-4

• 分子结构分类: 有机化合物 - 有机氧化合物
• 中文名称: 环丙甲酰丙酮
• 中文别名: 1-环丙基-1,3-丁二酮；环丙基-1,3-丁二酮；环丙甲酰丙醇
• 英文名称: 1-cyclopropyl-butane-1,3-dione
• 英文别名: 1-cyclopropyl-1,3-butanedione；1-cyclopropylbutane-1,3-dione
• CAS: 21573-10-4
• 化学式: C₇H₁₀O₂
• mdl: MFCD00511094
• 分子量: 126.155
• InChiKey: KLCGMDWRXACELA-UHFFFAOYSA-N

物化性质

• 沸点：
  68-70 °C(Press: 12 Torr)
• 密度：
  1.100±0.06 g/cm3(Predicted)
• 溶解度：
  可溶于氯仿、乙酸乙酯（少许）、甲醇（少许）

计算性质

• 辛醇/水分配系数(LogP)：
  0.3
• 重原子数：
  9
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.714
• 拓扑面积：
  34.1
• 氢给体数：
  0
• 氢受体数：
  2

安全信息

• 危险等级：
  IRRITANT
• 海关编码：
  2914299000
• 危险性防范说明：
  P261,P280,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H332,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: 1-Cyclopropyl-1,3-butanedione
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: 1-Cyclopropyl-1,3-butanedione
CAS number: 21573-10-4

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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: C7H10O2
Molecular weight: 126.2

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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：

  环丙甲酰丙酮 在 N-氯代丁二酰亚胺 、 三甲基氯硅烷 作用下， 以 二氯甲烷 为溶剂， 生成 2-氯-1-环丙烷-1，3-丁二酮
  参考文献：
  名称：

  Unusual base-catalyzed exchange in the synthesis of deuterated PF-2413873

  摘要：

  氘化 PF-2413873 (4-[3-环丙基-1-(甲磺酰基甲基)-5-甲基-1H-吡唑-4-基]氧基-2,6-二甲基苯甲腈，1) 的制备被描述为用作生物分析临床试验标准。研究了两种策略。含砜取代基通过碱催化交换进行标记，但在测定条件下注意到不可接受的氘损失。或者，通过在氧化铂上用氧化氘加热来标记 4-氰基-3,5-二甲基苯酚。在构建吡唑环后，我们发现，在随后的烷基化以连接甲硫基甲基的过程中，碱叔丁醇钾导致芳香部分和甲硫基甲基上的氘发生不必要的扰乱。因此，有必要除去所有碱不稳定的氢以防止它们的交换。这是通过用全氘代氯甲基甲硫醚将吡唑烷基化、氧化成砜、并通过用氢氧化钠处理选择性去除其氘来实现的。讨论了这些碱促进的交换反应的异常敏感性和选择性。因此，4-[3-环丙基-1-(甲磺酰基甲基)-5-甲基-1H-吡唑-4-基]氧基-[2H6]2,6-二甲基-[3,5-2H]苯甲腈(17)是获得，用八个氘原子和可接受的 D0/D8 比率标记。版权所有 © 2009 约翰·威利父子有限公司

  DOI：

  10.1002/jlcr.1657
• 作为产物：
  描述：

  环丙甲酸 在 sodium hydroxide 作用下， 以 水 、 丙酮 为溶剂， 生成 环丙甲酰丙酮
  参考文献：
  名称：

  N-(Cyclopropyl-triazinyl-n'-(arylsulfonyl) ureas having herbicidal

  摘要：

  该专利描述了一类化合物，其通式为N-(环丙基-三嗪基和嘧啶基)-N'-芳基磺酰脲，其中Ar是苯基或萘基，Q是X-A或R3基团，A是C3-C6-炔基、未取代或卤代的C1-C6-烷基、C1-C4-烷氧基、C1-C4-烷基硫基、C1-C4-烷基亚砜基、C1-C4-烷基磺酰基、C1-C4-卤代烷氧基、C1-C4-卤代烷基硫基、C1-C4-卤代烷基亚砜基或C1-C4-卤代烷基磺酰基，或未取代或取代为C1-C6-烷基的C2-C6-烯基，A是苯基或苄基，E是亚甲基或氮，X是氧、硫或亚砜基或磺酰基桥，Z是氧或硫，R1是氢、C1-C4-烷基或C1-C4-烷氧基，R2是卤素、C1-C3-烷基、C1-C3-卤代烷基、C1-C3-烷氧基、C1-C3-卤代烷氧基、氨基、C1-C3-烷基氨基、二-(C1-C3-烷基)氨基、C3-C6-环烷基或C2-C6-烷氧基烷基，R3是氢、卤素、C1-C5-烷基、C2-C5-烯基、C1-C4-卤代烷基或--X-R6、--COZR11、--NO2或--CO-NR8R9、--CN、--COR10、--NR1R7或--NR1-COR12基团，R4是氢、C1-C4-烷基、C1-C4-烷氧基、C1-C4-烷基硫基、C1-C4-卤代烷基、C1-C4-卤代烷氧基、卤素或最多有4个碳原子的烷氧基烷基，R5与R3相同但互相独立，R6和R7分别是C1-C5-烷基、C2-C5-烯基或C2-C6-炔基，R8和R9彼此独立地是氢、C1-C5-烷基、C2-C5-烯基或C2-C6-炔基，R10是氢、C1-C4-烷基或C1-C3-卤代烷基，R11是氢、C1-C4-烷基、C1-C3-卤代烷基、C3-C5-烯基、C3-C5-炔基、苯基或苄基，R12与R1相同但互相独立，以及这些化合物与胺、碱金属基或碱土金属基或季铵盐基的盐具有良好的前和后除草和植物生长调节性能。

  公开号：

  US04515626A1
• 作为试剂：
  描述：

  2-溴丙酸乙酯 、 2-(二环己基膦基)联苯 在 [ruthenium(II)(η⁶-1-methyl-4-isopropyl-benzene)(chloride)(μ-chloride)]₂ 、 环丙甲酰丙酮 、 potassium acetate 作用下， 以 甲苯 为溶剂， 反应 24.0h， 以58%的产率得到ethyl 2-(2'-(dicyclohexylphosphino)-[1,1'-biphenyl]-3-yl)propanoate
  参考文献：
  名称：

  协同配体促进的P （III） -Directed钌催化远程元叔膦的-C-H烷基化

  摘要：

  在本文中，我们公开了钌催化的元通过使用固有的P.膦-选择性C-H活化（III）作为定向基团。2,2,6,6-四甲基庚烷-3,5-二酮充当配体并在促进间位烷基化方面表现出出色的性能。该方案允许间位烷基化的叔膦的有效而直接的合成。评估了几种间位烷基化的膦在Pd催化的Suzuki偶联中的作用，发现其优于市售的邻位取代的膦。通过双官能化膦的合成进一步证明了该方法的实用性。

  DOI：

  10.1021/acs.orglett.1c00237

文献信息

• [EN] PYRAZOLO [1, 5 -A] PYRIMIDINES AS ANTIVIRAL AGENTS<br/>[FR] PYRAZOLO[1,5-A]PYRIMIDINES EN TANT QU'AGENTS ANTIVIRAUX
  申请人：GILEAD SCIENCES INC

  公开号：WO2011163518A1

  公开（公告）日：2011-12-29

  The invention provides compounds of Formula I or Formula II: (I), (II) or a pharmaceutically acceptable salt or ester, thereof, as described herein. The compounds and compositions thereof are useful for treating Pneumovirinae virus infections. The compounds, compositions, and methods provided are particularly useful for the treatment of Human respiratory syncytial virus infections.

  本发明提供了公式I或公式II的化合物：(I)、(II)或其药用可接受的盐或酯，如本文所述。这些化合物及其组合物可用于治疗副粘病毒感染。这些化合物、组合物和方法特别适用于治疗人类呼吸道合胞病毒感染。
• [EN] NEW CRTh2 ANTAGONISTS<br/>[FR] NOUVEAUX ANTAGONISTES DE CRTH2
  申请人：ALMIRALL SA

  公开号：WO2013010881A1

  公开（公告）日：2013-01-24

  The present invention relates to compounds of formula (I), to the process for preparing such compounds and to their use in the treatment of a pathological condition or disease susceptible to amelioration by CRTh2 antagonist activity.

  本发明涉及公式(I)的化合物，制备此类化合物的方法以及它们在治疗可通过CRTh2拮抗剂活性改善的病理状况或疾病中的用途。
• [EN] SUBSTITUTED PYRROLO[1,2-A]PYRIMIDINES AND THEIR USE IN THE TREATMENT OF MEDICAL DISORDERS<br/>[FR] PYRROLO[1,2-A]PYRIMIDINES SUBSTITUÉES ET LEUR UTILISATION DANS LE TRAITEMENT DE TROUBLES MÉDICAUX
  申请人：LYSOSOMAL THERAPEUTICS INC

  公开号：WO2016073891A1

  公开（公告）日：2016-05-12

  The invention provides substituted pyrrolo[l,2-a]pyrimi dines and related organic compounds, compositions containing such compounds, medical kits, and methods for using such compounds and compositions to treat medical disorders, e.g., Gaucher disease, Parkinson's disease, Lewy body disease, dementia, or multiple system atrophy, in a patient. Exemplary substituted pyrrolo[1,2-a]pyrimidines compounds described herein include substituted 2,4-dimethyl-N-phenylpyrrolo[l,2-a]pyrimidine-8-carboxamide compounds and variants thereof.

  该发明提供了取代的吡咯并[1,2-a]嘧啶和相关的有机化合物，包含这种化合物的组合物，医疗工具包，以及使用这种化合物和组合物治疗疾病的方法，例如高雪氏病、帕金森病、路易体病、痴呆症或多系统萎缩症等。本文描述的示例取代的吡咯并[1,2-a]嘧啶化合物包括取代的2,4-二甲基-N-苯基吡咯并[1,2-a]嘧啶-8-羧酰胺化合物及其变体。
• [EN] NEW CRTH2 ANTAGONISTS<br/>[FR] NOUVEAUX ANTAGONISTES DE CRTH2
  申请人：ALMIRALL SA

  公开号：WO2013010880A1

  公开（公告）日：2013-01-24

  The present invention relates to compounds of formula (I), to the process for preparing such compounds and to their use in the treatment of a pathological condition or disease susceptible to amelioration by CRTh2 antagonist activity.

  本发明涉及式(I)的化合物，以及制备这种化合物的方法，以及它们在治疗病理状况或疾病中的应用，这些病理状况或疾病容易通过CRTh2拮抗活性得到改善。
• COMPOUNDS AND METHODS FOR ANTIVIRAL TREATMENT
  申请人：GILEAD SCIENCES, INC.

  公开号：US20130273037A1

  公开（公告）日：2013-10-17

  Compounds and pharmaceutically acceptable salts and esters and compositions thereof, for treating viral infections are provided. The compounds and compositions are useful for treating Pneumovirinae virus infections. The compounds, compositions, and methods provided are particularly useful for the treatment of Human respiratory syncytial virus infections.

  提供用于治疗病毒感染的化合物、药用可接受的盐和酯及其组合物。这些化合物和组合物对于治疗Pneumovirinae病毒感染很有用。提供的化合物、组合物和方法特别适用于治疗人类呼吸道合胞病毒感染。