四氢吡喃-4-乙酸 | 85064-61-5

• 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: 四氢吡喃-4-乙酸
• 中文别名: 四氢吡喃-4-基-乙酸；2-(4-四氢吡喃基)乙酸；2-(四氢-2H-吡喃-4-基)乙酸
• 英文名称: 2-(tetrahydro-2H-pyran-4-yl)acetic acid
• 英文别名: 2-tetrahydropyran-4-ylacetic acid；tetrahydropyran-4-acetic acid；tetrahydro-2H-pyran-4-ylacetic acid；tetrahydropyranyl-4-acetic acid；2-(oxan-4-yl)acetic acid
• CAS: 85064-61-5
• 化学式: C₇H₁₂O₃
• mdl: MFCD01631204
• 分子量: 144.17
• InChiKey: PBXYNWPYMVWJAH-UHFFFAOYSA-N

物化性质

• 熔点：
  48-50°C
• 沸点：
  285.1±13.0 °C(Predicted)
• 密度：
  1.111±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.3
• 重原子数：
  10
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.857
• 拓扑面积：
  46.5
• 氢给体数：
  1
• 氢受体数：
  3

安全信息

• 危险等级：
  8
• 危险品标志：
  Xi
• 安全说明：
  S22,S26,S36/37/39
• 危险类别码：
  R36/37/38
• 海关编码：
  2932999099
• 包装等级：
  III
• 危险类别：
  8
• 危险性防范说明：
  P280,P305+P351+P338,P310
• 危险品运输编号：
  1759
• 危险性描述：
  H314
• 储存条件：
  请保持冷饮。

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: Tetrahydropyran-4-yl-acetic acid
Synonyms: Tetrahydropyran-4-acetic acid; Tetrahydro-2H-pyran-4-yl-acetic acid

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Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.
H315: Causes skin irritation
H318: Causes serious eye damage
H335: May cause respiratory irritation
P261: Avoid breathing dust/fume/gas/mist/vapours/spray
P280: Wear protective gloves/protective clothing/eye protection/face protection
P305+P351+P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses if present
and easy to do – continue rinsing

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Section 3. Composition/information on ingredients.
Ingredient name: Tetrahydropyran-4-yl-acetic acid
CAS number: 85064-61-5

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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.
Storage: Store in closed vessels.

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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
No data
Boiling point:
Melting point: No data
Flash point: No data
Density: No data
Molecular formula: C7H12O3
Molecular weight: 144.2

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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：

  四氢吡喃-4-乙酸 在 sodium azide 、 氯仿 、 硫酸 作用下， 生成 4-氨甲基四氢吡喃
  参考文献：
  名称：

  Prelog et al., Justus Liebigs Annalen der Chemie, 1938, vol. 535, p. 37,45

  摘要：

  DOI：
• 作为产物：
  描述：

  4-溴甲基四氢吡喃 在 氢氧化钾 、 乙醇 作用下， 生成 四氢吡喃-4-乙酸
  参考文献：
  名称：

  Prelog et al., Justus Liebigs Annalen der Chemie, 1937, vol. 532, p. 80

  摘要：

  DOI：
• 作为试剂：
  描述：

  N-甲基哌啶 、 tert-butyl 2-(4-(2-fluoro-4-(3-(4-fluorophenyl)-1-isopropyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamido)phenoxy)-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl)acetate 在 四氢吡喃-4-乙酸 、 三氟乙酸 、 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-) 作用下， 以 二氯甲烷 、 N,N-二甲基甲酰胺 为溶剂， 以6.8 mg的产率得到N-(3-fluoro-4-((7-(2-(4-methylpiperazin-1-yl)-2-oxoethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)oxy)phenyl)-3-(4-fluorophenyl)-1-isopropyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide
  参考文献：
  名称：

  TW2023/4908

  摘要：

  公开号：

文献信息

• 腈及其相应胺的制造方法
  申请人：中国石油化工股份有限公司

  公开号：CN104557610B

  公开（公告）日：2018-04-27

  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。
• HIV protease inhibitors useful for the treatment of aids
  申请人：MERCK & CO. INC.

  公开号：EP0434365A3

  公开（公告）日：1991-11-27

  Compounds of the form, A-G-B-B-Jwherein A is an amine protecting group or urethane, G a dipeptide isostere substituted with a basic amine nitrogen, B an amino acid or analog thereof, and J a small terminal group are described. These compounds are useful in the inhibition of HIV protease, the prevention or treatment of infection by HIV and the treatment of AIDS, either as compounds, pharmaceutically acceptable salts, pharmaceutical composition ingredients, whether or not in combination with other antivirals, immunomodulators, antibiotics or vaccines. Methods of treating AIDS and methods of preventing or treating infection by HIV are also described.

  形式为A-G-B-B-J的化合物中，其中A是胺保护基或脲，G是用含有碱性胺氮的二肽同分异构体替代，B是氨基酸或其类似物，J是小的末端基团。这些化合物在抑制HIV蛋白酶、预防或治疗HIV感染以及治疗艾滋病方面是有用的，无论是作为化合物、药学上可接受的盐、药用组合成分，还是与其他抗病毒药物、免疫调节剂、抗生素或疫苗结合与否。还描述了治疗艾滋病和预防或治疗HIV感染的方法。
• NOVEL COMPOUNDS AS CANNABINOID RECEPTOR LIGANDS AND USES THEREOF
  申请人：Florjancic S. Alan

  公开号：US20080058335A1

  公开（公告）日：2008-03-06

  The present invention relates to compounds of formula (I), or pharmaceutical salts, prodrugs, salts of prodrugs, or combinations thereof, wherein R 1 , R 2 , R 3 , and L 1 are defined in the specfication, compositions comprising such compounds, and methods of treating conditions and disorders using such compounds and compositions. The present invention also relates to compounds of formula (II), or pharmaceutical salts, prodrugs, salts of prodrugs, or combinations thereof, wherein R 1a , R 2a and (Rx)n are as defined in the specification, compositions comprising such compounds, and methods of treating conditions and disorders using such compounds and compositions.

  本发明涉及式(I)的化合物，或药用盐、前药、前药的盐或其组合物， 其中R 1 ，R 2 ，R 3 和L 1 在规范中定义，包含这种化合物的组合物，以及使用这种化合物和组合物治疗疾病和疾病的方法。本发明还涉及式(II)的化合物，或药用盐、前药、前药的盐或其组合物， 其中R 1a ，R 2a 和(Rx)n如规范中定义，包含这种化合物的组合物，以及使用这种化合物和组合物治疗疾病和疾病的方法。
• Substituted piperidines as therapeutic compounds
  申请人：Speedel Experimenta AG

  公开号：EP2018862A1

  公开（公告）日：2009-01-28

  Described are compounds of the general formula (I) and pharmaceutically acceptable salt thereof, in which R2, R3, W,and X have the definitions illustrated in detail in the description, as beta-secretase, cathepsin D, plasmepsin II and/or HIV protease inhibitors.

  描述了一般式（I）的化合物及其药用可接受的盐，其中R2、R3、W和X的定义在描述中详细说明，作为β-分泌酶、半胱氨酸蛋白酶D、质体蛋白酶II和/或HIV蛋白酶抑制剂。
• Indol-3-ylcycloalkyl Ketones: Effects of N1 Substituted Indole Side Chain Variations on CB₂ Cannabinoid Receptor Activity
  作者：Jennifer M. Frost、Michael J. Dart、Karin R. Tietje、Tiffany R. Garrison、George K. Grayson、Anthony V. Daza、Odile F. El-Kouhen、Betty B. Yao、Gin C. Hsieh、Madhavi Pai、Chang Z. Zhu、Prasant Chandran、Michael D. Meyer

  DOI：10.1021/jm901214q

  日期：2010.1.14

  affinity CB2 agonists (5, 16). Substitution at the N1-indole position was then examined. A series of aminoalkylindoles was prepared and several substituted aminoethyl derivatives were active (23−27, 5) at the CB2 receptor. A study of N1 nonaromatic side chain variants provided potent agonists at the CB2 receptor (16, 35−41, 44−47, 49−54, and 57−58). Several polar side chains (alcohols, oxazolidinone) were

  已经制备了几种对CB 2大麻素受体具有高亲和力并且对CB 1受体具有选择性的3-酰基环吲哚。各种3-酰基取代基进行了调查，和四甲基环组被发现导致高亲和力CB 2激动剂（5，16）。然后检查在N1-吲哚位置的取代。（A系列aminoalkylindoles的制备和几个取代氨基乙基衍生物是活性23 - 27，5在CB）2受体。N1非芳香族侧链变异体的研究为CB 2受体提供了有效的激动剂（16，35 - 41，44 - 47，49 - 54，和57 - 58）。几个极性侧链（醇类，恶唑烷酮）的良好的耐受性为CB 2受体的活性（41，50），而其他（酰胺，酸）导致较弱的或无活性的化合物（55和56）。N1芳香族侧链还提供几个高亲和力CB 2受体激动剂（61，63，65，和69），但是在体外CB一般不太有效的2个功能测定法均高于非芳香族侧链类似物。