3-氟-4-(4-吗啉基)苯甲酸 | 588708-72-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 恶嗪烷类
• 中文名称: 3-氟-4-(4-吗啉基)苯甲酸
• 中文别名: 3-氟-4-吗啉代苯甲酸；3-氟-4-(4-吗啉苯甲酸
• 英文名称: 3-fluoro-4-morpholinobenzoic acid
• 英文别名: 3-fluoro-4-morpholin-4-ylbenzoic acid
• CAS: 588708-72-9
• 化学式: C₁₁H₁₂FNO₃
• mdl: MFCD11156507
• 分子量: 225.22
• InChiKey: WDOYQIXUKGKGHT-UHFFFAOYSA-N

物化性质

• 熔点：
  226-227 °C
• 沸点：
  404.7±45.0 °C(Predicted)
• 密度：
  1.328±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.3
• 重原子数：
  16
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.363
• 拓扑面积：
  49.8
• 氢给体数：
  1
• 氢受体数：
  5

安全信息

• 海关编码：
  2934999090
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H335
• 储存条件：
  室温且干燥环境中保存。

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 3-Fluoro-4-morpholinobenzoic 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: 3-Fluoro-4-morpholinobenzoic acid
CAS number: 588708-72-9

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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: C11H12FNO3
Molecular weight: 225.2

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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, hydrogen fluoride.

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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：

  3-氟-4-(4-吗啉基)苯甲酸 在 盐酸 、 sodium azide 、 三正丁基氧化磷 、 五氯化磷 、 水 、 lithium bromide 作用下， 以 二氯甲烷 、 水 、 丙酮 、 甲苯 为溶剂， 反应 2.67h， 生成 利奈唑胺
  参考文献：
  名称：

  抗菌剂利奈唑胺的便捷合成

  摘要：

  从3,4-二氟苯甲酸（8）和（S）-表氯醇（13）开始，开发了利奈唑胺（1）的会聚合成方法，该方法对于大规模制备该药物具有吸引力。合成策略涉及手性环氧化物11（由13制备）与异氰酸酯3（由8获得）之间的1 + 3环加成反应，该反应通过Curtius重排原位生成。从反应混合物中结晶出所得的利奈唑胺（12）的席夫碱前体，并通过酸催化的水解然后乙酰化而容易地转化为利奈唑胺。

  DOI：

  10.1016/j.tetlet.2015.10.082
• 作为产物：
  描述：

  3,4-二氟苯甲酸甲酯 在 dipotassium hydrogenphosphate 、 lithium hydroxide monohydrate 作用下， 以 四氢呋喃 、 水 、 二甲基亚砜 为溶剂， 反应 8.0h， 生成 3-氟-4-(4-吗啉基)苯甲酸
  参考文献：
  名称：

  新的异恶唑烷酮和3,4-脱氢-β-脯氨酸衍生物作为抗菌剂和MAO抑制剂：两种活性之间的复杂平衡

  摘要：

  在不同种类的抗生素中，恶唑烷酮衍生物代表重要的药物，因为它们独特的作用机制克服了通常扩散的耐多药细菌。无论如何，这些分子与单氨基氧化酶（MAO）抑制剂（如toloxatone和blefoxatone）的结构相似性在许多情况下引起选择性丧失，这是一个主要问题。设计了一个基于异恶唑烷酮和脱氢-β-脯氨酸支架的小型化合物库，旨在获得抗菌剂，同时评估结构特征对MAO抑制行为的潜在影响。从Linezolid模型开始，在骨架中引入的结构修饰导致抗生素活性显着降低，而对单氨基氧化酶则可观察到有希望的抑制作用。

  DOI：

  10.1016/j.ejmech.2016.09.007

文献信息

• [EN] TANK-BINDING KINASE INHIBITOR COMPOUNDS<br/>[FR] COMPOSÉS INHIBITEURS DE KINASES SE LIANT À TANK
  申请人：GILEAD SCIENCES INC

  公开号：WO2015187684A1

  公开（公告）日：2015-12-10

  Compounds having the following formula (I) and methods of their use and preparation are disclosed:

  揭示了具有以下化学式（I）的化合物及其使用和制备方法。
• [EN] COMBINATION PHARMACEUTICAL AGENTS AS RSV INHIBITORS<br/>[FR] AGENTS PHARMACEUTIQUES EN COMBINAISON EN TANT QU'INHIBITEURS DE RSV
  申请人：ENANTA PHARM INC

  公开号：WO2019067864A1

  公开（公告）日：2019-04-04

  The present invention relates to pharmaceutical agents administered to a subject either in combination or in series for the treatment of a Respiratory Syncytial Virus (RSV) infection, wherein treatment comprises administering a compound effective to inhibit the function of the RSV and an additional compound or combinations of compounds having anti-RSV activity.

  本发明涉及用于治疗呼吸道合胞病毒（RSV）感染的药物剂，该药物剂可以单独或连续给予受试者，治疗包括给予一种有效抑制RSV功能的化合物以及具有抗RSV活性的另一种化合物或化合物组合。
• [EN] BENZODIAZEPINE DERIVATIVES AS RSV INHIBITORS<br/>[FR] DÉRIVÉS BENZODIAZÉPINE UTILISÉS COMME INHIBITEURS DU VIRUS RESPIRATOIRE SYNCYTIAL (RSV)
  申请人：ENANTA PHARM INC

  公开号：WO2017015449A1

  公开（公告）日：2017-01-26

  The present invention discloses compounds of Formula (I), or pharmaceutically acceptable salts, esters, or prodrugs thereof: which inhibit Respiratory Syncytial Virus (RSV). The present invention further relates to pharmaceutical compositions comprising the aforementioned compounds for administration to a subject suffering from RSV infection. The invention also relates to methods of treating an RSV infection in a subject by administering a pharmaceutical composition comprising the compounds of the present invention.

  本发明公开了化合物的结构式（I），或其药学上可接受的盐、酯或前药：这些化合物抑制呼吸道合胞病毒（RSV）。本发明还涉及包含上述化合物的药物组合物，用于治疗患有RSV感染的受试者。该发明还涉及通过给予包含本发明化合物的药物组合物来治疗受试者的RSV感染的方法。
• [EN] OXADIAZINONE COMPOUNDS FOR THE TREATMENT OF HYPERPROLIFERATIVE DISEASES<br/>[FR] COMPOSÉS D'OXADIAZINONE POUR LE TRAITEMENT DE MALADIES HYPERPROLIFÉRATIVES
  申请人：BAYER AG

  公开号：WO2020157201A1

  公开（公告）日：2020-08-06

  The present invention includes name compounds of general formula (I) in which R1, Y, and R3 are as defined herein, methods of preparing said compounds, intermediate compounds useful for preparing said compounds, pharmaceutical compositions and combinations comprising said compounds and the use of said compounds for manufacturing pharmaceutical compositions for the treatment or prophylaxis of hyperproliferative diseases, in particular of generic name diseases, as a sole agent or in combination with other active ingredients.

  本发明包括具有通式(I)的名称化合物，其中R1、Y和R3如本文所述定义，制备所述化合物的方法，用于制备所述化合物的有用中间化合物，包含所述化合物的药物组合物和组合，以及使用所述化合物来制造用于治疗或预防增生性疾病，特别是通用名称疾病的药物组合物，作为单一剂或与其他活性成分组合使用。
• [EN] PROCESSES FOR PREPARING LINEZOLID<br/>[FR] PROCÉDÉS DE PRÉPARATION DE LINÉZOLIDE
  申请人：UNIV INDIANA RES & TECH CORP

  公开号：WO2011137222A1

  公开（公告）日：2011-11-03

  Processes and intermediates for preparing linezolid, and pharmaceutically acceptable salts thereof, are described herein.

  本文描述了用于制备利奈唑胺以及其药用可接受的盐的工艺和中间体。