4-氧代环己烷甲腈 | 34916-10-4

• 物质功能分类: 医药中间体 - 原料药中间体
• 分子结构分类: 有机化合物 - 有机氧化合物
• 中文名称: 4-氧代环己烷甲腈
• 英文名称: 4-cyanocyclohexanone
• 英文别名: 4-oxocyclohexanecarbonitrile；4-oxocyclohexane-1-carbonitrile
• CAS: 34916-10-4
• 化学式: C₇H₉NO
• 分子量: 123.155
• InChiKey: QIWQJGMBIABGRX-UHFFFAOYSA-N

物化性质

• 沸点：
  271℃
• 密度：
  1.05
• 闪点：
  118℃
• 溶解度：
  氯仿（微溶）、乙酸乙酯（微溶）

计算性质

• 辛醇/水分配系数(LogP)：
  0.1
• 重原子数：
  9
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.71
• 拓扑面积：
  40.9
• 氢给体数：
  0
• 氢受体数：
  2

安全信息

• 海关编码：
  2926909090
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  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: 4-Oxocyclohexanecarbonitrile
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-Oxocyclohexanecarbonitrile
CAS number: 34916-10-4

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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: C7H9NO
Molecular weight: 123.2

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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

制备方法与用途

简介

4-氧代环己烷甲腈属于脂环族一元腈。这类化合物是一类含有氰基（-CN）的有机化合物，作为重要的有机合成中间体具有重要意义。

由于氰基具有较高的反应活性，通过加氢反应可制得相应的胺类化合物。这些化合物广泛应用于医药、农药、染料、香料以及表面活性剂等领域，是国民经济各个领域的关键原料。

用途

4-氧代环己烷甲腈同样属于脂环族一元腈，作为重要的有机合成中间体，具有多种应用价值。

反应信息

• 作为反应物：
  描述：

  4-氧代环己烷甲腈 在 二乙胺基三氟化硫 作用下， 以 二氯甲烷 为溶剂， 反应 2.0h， 以50%的产率得到4,4-二氟环己烷甲腈
  参考文献：
  名称：

  EP3915558

  摘要：

  公开号：
• 作为产物：
  描述：

  1-cyano-4-pyrrolidin-1-yl-cyclohex-3-enecarboxylic acid ethyl ester 在 对甲苯磺酸 作用下， 以 苯 为溶剂， 生成 4-氧代环己烷甲腈
  参考文献：
  名称：

  Hickmott,P.W. et al., Journal of the Chemical Society. Perkin transactions I, 1975, p. 1885 - 1888

  摘要：

  DOI：
• 作为试剂：
  描述：

  4-[(trimethylsilyl)oxy]cyclohex-3-ene-1-carbonitrile 、 硫酸 、 氯化铵 在 氯化钠 、 magnesium sulfate 、 4-氧代环己烷甲腈 作用下， 反应 0.5h， 生成 4-氧代环己烷甲腈
  参考文献：
  名称：

  OXOPIPERIDINE DERIVATIVES, PREPARATION AND THERAPEUTIC USE THEREOF

  摘要：

  本发明涉及公式（I）所定义的化合物，它们是黑色素细胞激素受体激动剂，以及其制备和治疗用途，包括治疗或预防影响男女的肥胖症、糖尿病和性功能障碍，治疗心血管疾病，并用于抗炎症或治疗酒精依赖症。

  公开号：

  US20070149562A1

文献信息

• Dibenzyl Amine Compounds and Derivatives
  申请人：Chang George

  公开号：US20070213371A1

  公开（公告）日：2007-09-13

  Dibenzyl amine compounds and derivatives, pharmaceutical compositions containing such compounds and the use of such compounds to elevate certain plasma lipid levels, including high density lipoprotein-cholesterol and to lower certain other plasma lipid levels, such as LDL-cholesterol and triglycerides and accordingly to treat diseases which are exacerbated by low levels of HDL cholesterol and/or high levels of LDL-cholesterol and triglycerides, such as atherosclerosis and cardiovascular diseases in some mammals, including humans.

  二苯基胺化合物及其衍生物，含有这种化合物的药物组合物以及使用这种化合物提高某些血浆脂质水平，包括高密度脂蛋白胆固醇，并降低其他一些血浆脂质水平，如低密度脂蛋白胆固醇和甘油三酯，并据此治疗由高密度脂蛋白胆固醇水平低和/或低密度脂蛋白胆固醇和甘油三酯水平高加重的疾病，如动脉粥样硬化和心血管疾病在某些哺乳动物，包括人类。
• TRIAZOLE ACC INHIBITORS AND USES THEREOF
  申请人：Gilead Apollo, LLC

  公开号：US20170166584A1

  公开（公告）日：2017-06-15

  The present invention provides triazole compounds useful as inhibitors of Acetyl CoA Carboxylase (ACC), compositions thereof, and methods of using the same.

  本发明提供了三唑化合物，可用作乙酰辅酶A羧化酶（ACC）的抑制剂，以及其组合物和使用方法。
• [EN] HETEROCYCLIC COMPOUNDS AS INHIBITORS OF HPK1<br/>[FR] COMPOSÉS HÉTÉROCYCLIQUES UTILISÉS EN TANT QU'INHIBITEURS DE HPK1
  申请人：GUANGDONG NEWOPP BIOPHARMACEUTICALS CO LTD

  公开号：WO2021004547A1

  公开（公告）日：2021-01-14

  This disclosure relates to heterocyclics as inhibitors of HPK1, in particular relates to a compound of Formula I or a pharmaceutically acceptable salt thereof, and a pharmaceutical composition comprising said compound that useful for treatment of HPK1 mediated diseases and conditions such as cancer. (I)

  这项披露涉及杂环化合物作为HPK1的抑制剂，特别涉及公式I的化合物或其药用盐，以及包含该化合物的药物组合物，用于治疗HPK1介导的疾病和状况，如癌症。 (I)
• Metal-Free-Catalyzed Three-Component [2+2+2] Annulation Reaction of [60]Fullerene, Ketones, and Indoles: Access to Diverse [60]Fullerene-Fused 1,2-Tetrahydrocarbazoles
  作者：Jinliang Ma、Tong-Xin Liu、Pengling Zhang、Xuna Zhao、Guisheng Zhang

  DOI：10.1021/acs.orglett.1c00195

  日期：2021.3.5

  annulation reaction of [60]fullerene has been developed for concise and efficient construction of novel [60]fullerene-fused 1,2-tetrahydrocarbazoles. Using inexpensive and readily available I2 as a catalyst, [60]fullerene, ketones, and indoles undergo a formal [2+2+2] annulation process to conveniently assemble diverse 1,2-tetrahydrocarbazoles. Mechanistic studies indicate that this reaction proceeds

  [60]富勒烯的无金属催化多组分环化反应的第一个实例已经开发出来，用于简洁高效地合成新型[60]富勒烯稠合的1,2-四氢咔唑。使用便宜且容易获得的I 2作为催化剂，[60]富勒烯，酮和吲哚经历正式的[2 + 2 + 2]环合法，以方便地组装各种1,2-四氢咔唑。机理研究表明，该反应通过I 2促进的具有共轭二烯特征的3-乙烯基吲哚结构的生成而进行，然后环加成[60]富勒烯。
• [EN] METHODS AND COMPOUNDS FOR RESTORING MUTANT p53 FUNCTION<br/>[FR] MÉTHODES ET COMPOSÉS POUR LA RESTAURATION DE LA FONCTION DU P53 MUTANT
  申请人：PMV PHARMACEUTICALS INC

  公开号：WO2021061643A1

  公开（公告）日：2021-04-01

  Mutations in oncogenes and tumor suppressors contribute to the development and progression of cancer. The present disclosure describes compounds and methods to recover wild-type function to p53 mutants. The compounds of the present invention can bind to mutant p53 and restore the ability of the p53 mutant to bind DNA and activate downstream effectors involved in tumor suppression. The disclosed compounds can be used to reduce the progression of cancers that contain a p53 mutation.

  癌基因和肿瘤抑制基因的突变促成了癌症的发展和进展。本公开披露描述了一种恢复p53突变体野生型功能的化合物和方法。本发明的化合物可以结合突变型p53，并恢复p53突变体结合DNA并激活参与肿瘤抑制的下游效应子的能力。所披露的化合物可用于减少含有p53突变的癌症的进展。