4-(FMOC-氨基)四氢吡喃-4-甲酸 | 285996-72-7

• 物质功能分类: 生物化工 - 生化试剂 - 氨基酸
• 分子结构分类: 有机化合物 - 苯类化合物 - 芴
• 中文名称: 4-(FMOC-氨基)四氢吡喃-4-甲酸
• 中文别名: 4-(Fmoc-氨基)四氢吡喃-4-甲酸；4-(Fmoc-氨基)-四氢吡喃-4-羧酸
• 英文名称: Fmoc-4-aminotetrahydropyran-4-carboxylic acid
• 英文别名: FMOC-THP-OH；4-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}tetrahydro-2H-pyran-4-carboxylic acid；4-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)tetrahydro-2H-pyran-4-carboxylic acid；4-(9H-fluoren-9-ylmethoxycarbonylamino)oxane-4-carboxylic acid
• CAS: 285996-72-7
• 化学式: C₂₁H₂₁NO₅
• 分子量: 367.401
• InChiKey: FBTUQOKQROVXAO-UHFFFAOYSA-N

物化性质

• 沸点：
  609.9±55.0 °C(Predicted)
• 密度：
  1.35±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.9
• 重原子数：
  27
• 可旋转键数：
  5
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  84.9
• 氢给体数：
  2
• 氢受体数：
  5

安全信息

• 危险等级：
  IRRITANT
• 海关编码：
  2932999099
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H315,H319,H335
• 储存条件：
  存储条件：2-8°C，干燥密封。

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: Fmoc-4-amino-tetrahydropyran-4-carboxylic acid
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: Fmoc-4-amino-tetrahydropyran-4-carboxylic acid
CAS number: 285996-72-7

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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: C21H21NO5
Molecular weight: 367.4

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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-(FMOC-氨基)四氢吡喃-4-甲酸 在 diphosphorus pentasulfide 、 1-羟基-1H-苯并三唑铵盐 、 碳酸氢钠 、 (benzotriazo-1-yloxy)tris(dimethylamino)phosphonium hexafluorophosphate 、 二乙胺 、 N,N-二异丙基乙胺 作用下， 以 四氢呋喃 、 乙二醇二甲醚 、 N,N-二甲基甲酰胺 为溶剂， 反应 12.0h， 生成 4-[2-(4-aminotetrahydro-2H-pyran-4-yl)-1,3-thiazol-4-yl]-2,6-di-tert-butylphenol
  参考文献：
  名称：

  Novel azoles as potent and selective cannabinoid CB2 receptor agonists

  摘要：

  Novel azole compounds were prepared which demonstrated potent hCB2 binding activities with antioxidant activity for a selected compound. These compounds show good selectivity over the hCB1 receptor and are full agonists at the hCB2 receptor. (C) 2014 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2014.11.003

文献信息

• Rapid, Structure-Based Exploration of Pipecolic Acid Amides as Novel Selective Antagonists of the FK506-Binding Protein 51
  作者：Steffen Gaali、Xixi Feng、Andreas Hähle、Claudia Sippel、Andreas Bracher、Felix Hausch

  DOI：10.1021/acs.jmedchem.5b01355

  日期：2016.3.24

  However, drug-like parameters for these ligands remained unfavorable. In the present study, we replaced the potentially labile pipecolic ester group of previous FKBP51 ligands by various low molecular weight amides. This resulted in the first series of pipecolic acid amides, which had much lower molecular weights without affecting FKBP51 selectivity. We discovered a geminally substituted cyclopentyl

  FK506结合蛋白51（FKBP51）是压力激素受体的关键调节剂，并且是与压力相关的疾病的既定危险因素。FKBP51的药物开发受到结构相似但功能相反的同系物FKBP52的破坏。FKBP51和FKBP52之间的高选择性可以通过稳定最近发现的FKBP51有利构象的配体来实现。然而，这些配体的药物样参数仍然是不利的。在本研究中，我们用各种低分子量酰胺取代了以前的FKBP51配体的潜在不稳定的胡椒酸酯基。这产生了第一系列的胡椒酸酰胺，其具有低得多的分子量而不影响FKBP51的选择性。
• 4-PHENYL-1,3-THIAZOLES AND 4-PHENYL-1,3-OXAZOLES DERIVATIVES AS CANNABINOID RECEPTOR LIGANDS
  申请人：Harnett Jeremiah

  公开号：US20110059970A1

  公开（公告）日：2011-03-10

  The present invention relates to new 4-phenyl-1,3-azole derivatives having the general formula (I) wherein R1, R2, R3, R4, X, A, B, and n are variable, in a racemic form, an enantiomeric form or any combinations thereof. These compounds exhibit affinity for cannabinoid receptors and may therefore be used as drugs to treat or prevent pathological states and diseases in which one or more of these receptors are involved. The invention also relates to pharmaceutical compositions containing said products and to the use thereof to prepare a drug.

  本发明涉及具有一般式(I)的新4-苯基-1,3-唑衍生物，其中R1、R2、R3、R4、X、A、B和n是可变的，在消旋形式、对映异构体形式或任何组合中。这些化合物对大麻素受体具有亲和力，因此可用作药物治疗或预防涉及其中一个或多个这些受体的病理状态和疾病。本发明还涉及含有所述产品的药物组合物以及利用它们制备药物的用途。
• [EN] PEPTIDE INHIBITORS OF INTERLEUKIN-23 RECEPTOR AND THEIR USE TO TREAT INFLAMMATORY DISEASES<br/>[FR] INHIBITEURS PEPTIDIQUES DU RÉCEPTEUR DE L'INTERLEUKINE-23 ET LEUR UTILISATION POUR TRAITER DES MALADIES INFLAMMATOIRES
  申请人：PROTAGONIST THERAPEUTICS INC

  公开号：WO2021146458A1

  公开（公告）日：2021-07-22

  The present invention provides novel peptide inhibitors of the interleukin-23 receptor, and related compositions and methods of using these peptide inhibitors to treat or prevent a variety of diseases and disorders, including inflammatory bowel diseases.

  本发明提供了新型肽抑制剂，用于干扰白细胞介素-23受体，并提供了相关的组合物和方法，用于治疗或预防多种疾病和紊乱，包括炎症性肠病。
• Probes, systems, and methods for drug discovery
  申请人：——

  公开号：US20030125315A1

  公开（公告）日：2003-07-03

  Aspects of the present invention include probes, methods, systems that have stand alone utility and may comprise features of a drug discovery system or method. The present invention also includes pharmaceutical compositions. In more detail, the present invention provides molecular probes and methods for producing molecular probes. The present invention provides also provides systems and methods for new drug discovery. An embodiment of the present invention utilizes sets of probes of the present invention and a new approach to computational chemistry in a drug discovery method having increased focus in comparison to heretofore utilized combinatorial chemistry. The present invention also provides computer software and hardware tools useful in drug discovery systems. In an embodiment of a drug discovery method of the present invention in silico methods and in biologico screening methods are both utilized to maximize the probability of success while minimizing the time and number of wet laboratory steps necessary to achieve the success.

  本发明的方面包括探针、方法、系统，具有独立实用性并可能包括药物发现系统或方法的特征。本发明还包括制药组合物。更详细地说，本发明提供了分子探针和制备分子探针的方法。本发明还提供了新药物发现的系统和方法。本发明的实施例利用本发明的探针集和一种新的计算化学方法在药物发现方法中具有更高的聚焦度，相比之前使用的组合化学方法。本发明还提供了在药物发现系统中有用的计算机软件和硬件工具。在本发明的药物发现方法的实施例中，同时利用了基于计算机的方法和生物筛选方法，以最大化成功的可能性，同时最小化必要的湿实验步骤的时间和数量。
• Probes, Systems, and Methods for Drug Discovery
  申请人：Mjalli Adnan M. M.

  公开号：US20110039714A1

  公开（公告）日：2011-02-17

  Aspects of the present invention include probes, methods, systems that have stand alone utility and may comprise features of a drug discovery system or method. The present invention also includes pharmaceutical compositions. In more detail, the present invention provides molecular probes and methods for producing molecular probes. The present invention provides also provides systems and methods for new drug discovery. An embodiment of the present invention utilizes sets of probes of the present invention and a new approach to computational chemistry in a drug discovery method having increased focus in comparison to heretofore utilized combinatorial chemistry. The present invention also provides computer software and hardware tools useful in drug discovery systems. In an embodiment of a drug discovery method of the present invention in silico methods and in biologico screening methods are both utilized to maximize the probability of success while minimizing the time and number of wet laboratory steps necessary to achieve the success.

  本发明的方面包括探针、方法、系统，具有独立实用性，并可能包括药物发现系统或方法的特征。本发明还包括制药组合物。更详细地说，本发明提供了分子探针和制备分子探针的方法。本发明还提供了用于新药物发现的系统和方法。本发明的一种实施利用本发明的探针集和一种新的计算化学方法，在药物发现方法中具有比迄今所使用的组合化学更高的聚焦度。本发明还提供了在药物发现系统中有用的计算机软件和硬件工具。在本发明的药物发现方法的实施中，利用无机方法和生物筛选方法最大化成功的可能性，同时最小化实现成功所需的时间和实验室步骤数量。