1-氰基环丁基羧酸乙酯 | 28246-87-9

• 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 - 羧酸及其衍生物
• 中文名称: 1-氰基环丁基羧酸乙酯
• 英文名称: ethyl 1-cyanocyclobutanecarboxylate
• 英文别名: ethyl 1-cyanocyclobutane-1-carboxylate
• CAS: 28246-87-9
• 化学式: C₈H₁₁NO₂
• mdl: MFCD04114273
• 分子量: 153.181
• InChiKey: VPAQDMAYKQBDLT-UHFFFAOYSA-N

物化性质

• 沸点：
  215.5-216 °C(Press: 762 Torr)
• 密度：
  1.09±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.3
• 重原子数：
  11
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.75
• 拓扑面积：
  50.1
• 氢给体数：
  0
• 氢受体数：
  3

安全信息

• 海关编码：
  2926909090
• 危险性防范说明：
  P280,P305+P351+P338
• 危险性描述：
  H302
• 储存条件：
  室温和干燥环境下使用。

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: Ethyl 1-cyanocyclobutane-1-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 1-cyanocyclobutane-1-carboxylate
CAS number: 28246-87-9

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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: C8H11NO2
Molecular weight: 153.2

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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, nitrogen 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：

  1-氰基环丁基羧酸乙酯 生成 环丁基甲酸
  参考文献：
  名称：

  Sugden; Wilkins, Journal of the Chemical Society, 1927, p. 144

  摘要：

  DOI：
• 作为产物：
  描述：

  在 sodium ethanolate 作用下， 以 乙醇 为溶剂， 生成 1-氰基环丁基羧酸乙酯
  参考文献：
  名称：

  1.1-Disubstituierte 2-methylcyclopropane und cyclobutane

  摘要：

  DOI：

  10.1016/s0040-4039(01)98249-8
• 作为试剂：
  描述：

  氰乙酸乙酯 、 1,3-二溴丙烷 、 1-氰基环戊烷羧酸乙酯 在 1-氰基环丁基羧酸乙酯 作用下， 以giving 1-cyano-cyclobutanecarboxylic acid ethyl ester as a yellow oil (9.03 g, 67%)的产率得到1-氰基环丁基羧酸乙酯
  参考文献：
  名称：

  1-benzylindole-2-carboxamide derivatives

  摘要：

  本发明涉及公式I的1-苄基吲哚-2-羧酰胺衍生物，或其药学上可接受的盐或溶剂。本发明还涉及包括所述1-苄基吲哚-2-羧酰胺衍生物的制药组合物，以及它们在治疗中的使用，特别是用于肥胖症或尼古丁依赖症的治疗。

  公开号：

  US07671080B2

文献信息

• 6-(Substituted-cycloalkylcarboxamide) penicillanic acids
  申请人：Bayer Aktiengesellschaft

  公开号：US03954730A1

  公开（公告）日：1976-05-04

  Penicillins of the formula ##SPC1## Or a pharmaceutically-acceptable, nontoxic salt thereof, Wherein R.sub.1 and R.sub.2 are the same or different and each is hydrogen, fluorine, chlorine or bromine; or when R.sub.2 is hydrogen, R.sub.1 can also be cyano, hydroxyl, azido, amino or nitro; or R.sub.1 and R.sub.2 are bonded to a ring carbon atom and constitute a single oxygen atom; R.sub.3 is hydrogen, methyl, chlorine, bromine, cyano, methoxy or carboxyl; and n is 2 to 7; Are useful for their antibacterial activity.

  盐酸盐或药用可接受的非毒性盐的公式为##SPC1##的青霉素，其中R.sub.1和R.sub.2相同或不同，每个都是氢、氟、氯或溴；或者当R.sub.2是氢时，R.sub.1也可以是氰基、羟基、叠氮基、氨基或硝基；或者R.sub.1和R.sub.2连接到一个环碳原子并构成一个单氧原子；R.sub.3是氢、甲基、氯、溴、氰基、甲氧基或羧基；n为2到7；它们因其抗菌活性而有用。
• [EN] NOVEL COMPOUNDS AND PHARMACEUTICAL COMPOSITIONS THEREOF FOR THE TREATMENT OF DISEASES<br/>[FR] NOUVEAUX COMPOSÉS ET COMPOSITIONS PHARMACEUTIQUES ASSOCIÉES POUR LE TRAITEMENT DE MALADIES
  申请人：GALAPAGOS NV

  公开号：WO2020239658A1

  公开（公告）日：2020-12-03

  The present invention discloses compounds according to Formula (I), wherein R1a, R1b, R1c, R2a, W1, W2, X1, X2, X3, Y, and Z are as defined herein. The present invention relates to compounds, methods for their production, pharmaceutical compositions comprising the same, and methods of treatment using the same, for the prophylaxis and/or treatment of inflammatory diseases, autoinflammatory diseases, autoimmune diseases, proliferative diseases, fibrotic diseases, transplantation rejection, diseases involving impairment of cartilage turnover, congenital cartilage malformation, diseases involving impairment of bone turnover, diseases associated with hypersecretion of IL-6, diseases associated with hypersecretion of TNFα, interferons, IL-12 and/or IL-23, respiratory diseases, endocrine and/or metabolic diseases, cardiovascular diseases, dermatological diseases, and/or abnormal angiogenesis associated diseases by administering the compound of the invention.

  本发明公开了根据式（I）的化合物，其中R1a、R1b、R1c、R2a、W1、W2、X1、X2、X3、Y和Z如本文所定义。本发明涉及化合物、其生产方法、包括其在内的制药组合物，以及使用这些化合物进行预防和/或治疗炎症性疾病、自身炎症性疾病、自身免疫性疾病、增生性疾病、纤维化疾病、移植排斥、涉及软骨周转障碍的疾病、先天软骨畸形、涉及骨周转障碍的疾病、与IL-6过度分泌有关的疾病、与TNFα、干扰素、IL-12和/或IL-23过度分泌有关的疾病、呼吸系统疾病、内分泌和/或代谢性疾病、心血管疾病、皮肤病和/或异常血管生成相关疾病的治疗方法，通过给予本发明的化合物。
• Synthesis of Spirocyclic β‐ and γ‐Sultams by One‐Pot Reductive Cyclization of Cyanoalkylsulfonyl Fluorides
  作者：Kateryna O. Stepannikova、Bohdan V. Vashchenko、Oleksandr O. Grygorenko、Marian V. Gorichko、Artem Yu. Cherepakha、Yurii S. Moroz、Yulian M. Volovenko、Serhii Zhersh

  DOI：10.1002/ejoc.202000351

  日期：2021.12.21

  A multigram synthesis of spirocyclic γ‐ and β‐sultams is reported, which are advanced building blocks for organic synthesis and drug discovery. The synthesis proceeds through a one‐pot reductive cyclization of cyclic cyano sulfonyl fluorides.

  报道了螺环 γ- 和 β- 磺胺的多克合成，它们是有机合成和药物发现的高级构建单元。合成通过环状氰基磺酰氟的单锅还原环化进行。
• Synthesis of the First Representatives of Spiro-1λ6-isothiazolidine-1,1,4-triones
  作者：Alexey Dobrydnev、Maria Popova、Nathalie Saffon-Merceron、Dymytrii Listunov、Yulian Volovenko

  DOI：10.1055/s-0034-1380434

  日期：——

  1-aminocyclobutanecarboxylates with methanesulfonyl chloride followed by alkylation with methyl iodide and subsequent cyclization in the presence of potassium tert-butoxide in N,N-dimethylformamide is reported. An efficient synthesis of starting 1-aminocyclopropane- and 1-aminocyclobutanecarboxylic acids was developed. The reaction of spiro[cycloalkane-1,3′-1′λ6-isothiazolidine]-1′,1′,4′-triones with N,N-dimethylformamide

  摘要 一种用于螺[环烷烃-1,3'-1'λ构建策略6 -isothiazolidine] -1'，1'，4'-三酮通过1- aminocyclopropane-和1- aminocyclobutanecarboxylates与甲磺酰氯磺酰化，接着据报道，在N，N-二甲基甲酰胺中，在叔丁醇钾存在下用甲基碘烷基化并随后环化。开发了起始1-氨基环丙烷-和1-氨基环丁烷羧酸的有效合成方法。螺[环烷烃-1,3'-1'λ的反应6 -isothiazolidine] -1'，1'，4'-三酮与Ñ，Ñ二甲基甲酰胺二甲基缩醛（DMFDMA）给出5' - [（ž） - （二甲基氨基）亚甲基]螺[环烷烃-1,3'-1'λ 6 -isothiazolidine] -1'，1'，4'-三酮，其结构通过X射线衍射研究证实。 一种用于螺[环烷烃-1,3'-1'λ构建策略6 -isothiazolidine] -1'，1'，4'-三酮通过1-
• [EN] POLO-LIKE KINASE INHIBITORS<br/>[FR] INHIBITEURS DE KINASE DE TYPE POLO
  申请人：TAKEDA PHARMACEUTICAL

  公开号：WO2009067547A1

  公开（公告）日：2009-05-28

  Compounds of the following formula are provided for use with kinases, wherein the variables are as defined herein. Also provided are pharmaceutical compositions, kits and articles of manufacture comprising such compounds; methods and intermediates useful for making the compounds; and methods of using said compounds.

  提供以下公式的化合物供激酶使用，其中变量如本文所定义。还提供包含这些化合物的药物组合物、试剂盒和制造物品；用于制备这些化合物的方法和中间体；以及使用这些化合物的方法。