4-氰基甲基四氢吡喃 | 850429-50-4

• 物质功能分类: 医药中间体 - 杂环化合物 - 吡喃类化合物
• 分子结构分类: 有机化合物 - 有机杂环化合物 - 氧烷类
• 中文名称: 4-氰基甲基四氢吡喃
• 中文别名: (四氢-4-吡喃)-乙腈；2-(4-四氢吡喃)乙腈
• 英文名称: 2-(tetrahydro-2H-pyran-4-yl)acetonitrile
• 英文别名: 4-Cyanomethyltetrahydropyran；2-(oxan-4-yl)acetonitrile
• CAS: 850429-50-4
• 化学式: C₇H₁₁NO
• mdl: MFCD04973733
• 分子量: 125.17
• InChiKey: IOWDVKYQRLPOLY-UHFFFAOYSA-N

物化性质

• 沸点：
  83-85/0.5mm
• 密度：
  0.974
• 闪点：
  101.8℃

计算性质

• 辛醇/水分配系数(LogP)：
  0.5
• 重原子数：
  9
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.857
• 拓扑面积：
  33
• 氢给体数：
  0
• 氢受体数：
  2

安全信息

• 危险品标志：
  Xi
• 安全说明：
  S26,S36
• 危险类别码：
  R36/37/38
• 海关编码：
  2932999099
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H315,H319,H335

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 4-Cyanomethyltetrahydropyran
Synonyms: 2-(Tetrahydro-2H-pyran-4-yl)acetonitrile

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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-Cyanomethyltetrahydropyran
CAS number: 850429-50-4

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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: C7H11NO
Molecular weight: 125.2

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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：

  4-氰基甲基四氢吡喃 在 palladium on activated charcoal 、 氢气 作用下， 以 乙醇 为溶剂， 25.0 ℃ 、1.0 MPa 条件下， 反应 12.0h， 以76.1%的产率得到4-(2-氨乙基)四氢吡喃
  参考文献：
  名称：

  一种4-(2-氨乙基)四氢吡喃的合成方法

  摘要：

  本发明属于化学药物中间体的合成技术领域，具体涉及一种药物贝福普兰中间体4‑(2‑氨乙基)四氢吡喃的合成方法。该方法包括如下步骤：（1）4‑氯四氢吡喃与氰乙酸甲酯反应得到2‑氰基‑2‑（四氢‑4‑吡喃基）乙酸甲酯；（2）2‑氰基‑2‑（四氢‑4‑吡喃基）乙酸甲酯脱酯得到（四氢‑4‑吡喃基）‑乙腈；（3）(四氢‑4‑吡喃基）‑乙腈 C加氢反应得到4‑(2‑氨乙基)四氢吡喃。该方法采用4‑氯四氢吡喃，氰乙酸甲酯为原料，该方法反应时间短，成本较低，原料易得，无剧毒管制及不稳定的化学原料，安全有效，产率较高，杂质较少。

  公开号：

  CN106083787B
• 作为产物：
  描述：

  2-(tetrahydro-2H-pyran-4-yl)acetamide 反应 1.0h， 以83%的产率得到4-氰基甲基四氢吡喃
  参考文献：
  名称：

  腈及其相应胺的制造方法

  摘要：

  本发明涉及一种腈的制造方法，与现有技术相比，具有氨源用量显著降低、环境压力小、能耗低、生产成本低、腈产物的纯度和收率高等特点，并且能够获得结构更为复杂的腈。本发明还涉及由该腈制造相应胺的方法。

  公开号：

  CN104557610B

文献信息

• A Thieno[2,3-<i>d</i>]pyrimidine Scaffold Is a Novel Negative Allosteric Modulator of the Dopamine D₂ Receptor
  作者：Tim J. Fyfe、Barbara Zarzycka、Herman D. Lim、Barrie Kellam、Shailesh N. Mistry、Vsevolod Katrich、Peter J. Scammells、J. Robert Lane、Ben Capuano

  DOI：10.1021/acs.jmedchem.7b01565

  日期：2019.1.10

  Recently, a novel negative allosteric modulator (NAM) of the D2-like dopamine receptors 1 was identified through virtual ligand screening. This ligand comprises a thieno[2,3-d]pyrimidine scaffold that does not feature in known dopaminergic ligands. Herein, we provide pharmacological validation of an allosteric mode of action for 1, revealing that it is a NAM of dopamine efficacy and identify the structural

  最近，通过虚拟配体筛选鉴定了D 2样多巴胺受体1的新型负变构调节剂（NAM）。该配体包含在已知的多巴胺能配体中不具有的噻吩并[2,3- d ]嘧啶骨架。在此，我们提供了针对1的变构作用模式的药理学验证，表明这是多巴胺功效的NAM，并确定了这种变构的结构决定因素。我们发现关键的结构部分对于功能亲和力和负的协同作用很重要，而硫代嘧啶在5和6位的功能化导致类似物具有不同的协同作用谱。连续的化合物迭代产生了在功能亲和力方面表现出10倍改善的类似物，以及与多巴胺亲和力和功效增强的负协同性。此外，我们的研究揭示了一个片段样的核心，该核心保持了较低的μM亲和力和强大的负协同作用，并显着提高了配体效率。
• [EN] N- CYCLOPROPYL - N- PIPERIDINYLBENZAMIDES AS GPR119 MODULATORS<br/>[FR] N-CYCLOPROPYL-N-PIPÉRIDINYLBENZAMIDES EN TANT QUE MODULATEURS DE GPR119
  申请人：BOEHRINGER INGELHEIM INT

  公开号：WO2012123449A1

  公开（公告）日：2012-09-20

  The present invention relates to compounds of general formula I, wherein the groups R1, LP, LQ, Ar, mand n are as defined in the application, which have valuable pharmacological properties, and in particular bind to the GPR119 receptor and modulate its activity.

  本发明涉及一般式I的化合物，其中基团R1、LP、LQ、Ar、m和n如申请中所定义，具有有价值的药理特性，特别是结合GPR119受体并调节其活性。
• New compounds, pharmaceutical compositions and uses thereof
  申请人：NOSSE Bernd

  公开号：US20130065906A1

  公开（公告）日：2013-03-14

  The present invention relates to compounds of general formula I, wherein the groups R 1 , L P , L Q , Ar, m and n are as defined in the application, which have valuable pharmacological properties, and in particular bind to the GPR119 receptor and modulate its activity.

  本发明涉及一般式I的化合物， 其中基团R 1 ，L P ，L Q ，Ar，m和n如申请中所定义，具有有价值的药理特性，特别是结合GPR119受体并调节其活性。
• PIFA‐Mediated Cross‐Dehydrogenative Coupling of <i>N</i> ‐Heteroarenes with Cyclic Ethers: Ethanol as an Efficient Promoter
  作者：Xiang Li、Chaoyang Liu、Shixun Guo、Wei Wang、Yongqiang Zhang

  DOI：10.1002/ejoc.202001354

  日期：2021.1.22

  A novel PIFA‐mediated cross‐dehydrogenative coupling (CDC) reaction of N‐heteroarenes with cyclic ethers has been reported. The reaction utilizes simple and cheap ethanol as the promoter in the presence of visible light, which is mild and efficient and allows the facile transformation of a variety of complex and highly functionalized cyclic ethers into medicinally valuable Cα‐heteroarylated cyclic

  N-杂芳烃与环醚的新型PIFA介导的交叉脱氢偶联（CDC）反应已有报道。该反应在可见光存在下使用简单廉价的乙醇作为促进剂，该反应温和高效，并且可以以中等到高收率的方式轻松地将各种复杂且高度官能化的环状醚轻松转化为可药用的Cα-杂芳基化环状醚。
• [EN] ANTIPARASITIC COMPOUNDS<br/>[FR] COMPOSÉS ANTIPARASITAIRES
  申请人：AVISTA PHARMA SOLUTIONS

  公开号：WO2016183173A1

  公开（公告）日：2016-11-17

  The invention relates to thiazole derivatives and their use to treat parasites.

  这项发明涉及噻唑衍生物及其用于治疗寄生虫的用途。