6-(3-氟苯基)烟酸 | 582325-22-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 中文名称: 6-(3-氟苯基)烟酸
• 英文名称: TS-03108
• 英文别名: 6-(3-fluorophenyl)-3-pyridinecarboxylic acid；6-(3-fluorophenyl)pyridine-3-carboxylic acid；6-(3-fluorophenyl)nicotinic acid
• CAS: 582325-22-2
• 化学式: C₁₂H₈FNO₂
• 分子量: 217.199
• InChiKey: OYDONGYKOJEHSZ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.1
• 重原子数：
  16
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  50.2
• 氢给体数：
  1
• 氢受体数：
  4

安全信息

• 海关编码：
  2933399090
• 危险性防范说明：
  P261,P264,P270,P271,P280,P301+P312,P302+P352,P304+P340,P330,P363,P501
• 危险性描述：
  H302,H312,H332

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 6-(3-Fluorophenyl)nicotinic 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: 6-(3-Fluorophenyl)nicotinic acid
CAS number: 582325-22-2

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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: C12H8FNO2
Molecular weight: 217.2

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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：

  6-(3-氟苯基)烟酸 在 盐酸 、 水 、 O-(1H-benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium hexafluorophosphate 、 溶剂黄146 、 三乙胺 作用下， 以 四氢呋喃 、 二甲基亚砜 、 N,N-二甲基甲酰胺 为溶剂， 反应 32.17h， 生成 6-(3-fluorophenyl)-N-[4-(4-hydroxypiperidin-1-yl)cyclohexyl]nicotinamide
  参考文献：
  名称：

  [EN] NICOTINAMIDE DERIVATIVES
  [FR] DÉRIVÉS DE NICOTINAMIDE

  摘要：

  本发明涉及公式(I)的化合物及其药学上可接受的盐和溶剂化合物，其中取代基在此处定义，涉及含有这种化合物的组合物以及利用这种化合物治疗过敏和呼吸道疾病的用途。

  公开号：

  WO2009153720A1
• 作为产物：
  描述：

  Methyl 6-(3-fluorophenyl)pyridine-3-carboxylate 在 lithium hydroxide 、 水 作用下， 以 1,4-二氧六环 为溶剂， 生成 6-(3-氟苯基)烟酸
  参考文献：
  名称：

  Design and synthesis of 6-phenylnicotinamide derivatives as antagonists of TRPV1

  摘要：

  6-Phenylnicotinamide (2) was previously identified as a potent TRPV1 antagonist with activity in an in vivo model of inflammatory pain. Optimization of this lead through modi. cation of both the biaryl and heteroaryl components has resulted in the discovery of 6-(4-fluorophenyl)-2-methyl-N-(2-methylbenzothiazol-5-yl) nicotinamide (32; SB-782443) which possesses an excellent overall pro. le and has been progressed into pre-clinical development. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.08.105

文献信息

• [EN] COMPOSITIONS AND METHODS FOR MODULATING THE WNT SIGNALING PATHWAY<br/>[FR] COMPOSITIONS ET PROCÉDÉS POUR MODULER LA VOIE DE SIGNALISATION WNT
  申请人：IRM LLC

  公开号：WO2012003189A1

  公开（公告）日：2012-01-05

  The present invention relates to compositions and methods for modulating the Wnt signaling pathway, using compounds having Formula (1) and (3): wherein A, B, Y and Z all represent rings, and R1, R2, R3 are as defined herein.

  本发明涉及用具有Formula（1）和（3）的化合物调节Wnt信号通路的组合物和方法：其中A、B、Y和Z均代表环，R1、R2、R3如本文所定义。
• Nicotinamide Derivatives
  申请人：Blake Tanisha D.

  公开号：US20080146569A1

  公开（公告）日：2008-06-19

  The present invention relates to compounds of formula (I) and pharmaceutically acceptable salts and solvates thereof, wherein the substituents are as defined herein, compositions containing such compounds and the uses of such compounds for the treatment of various diseases and conditions such as asthma.

  本发明涉及公式（I）的化合物及其药用可接受的盐和溶剂化合物，其中取代基如本文所定义，包含这种化合物的组合物以及这种化合物用于治疗各种疾病和状况，如哮喘。
• Vanilloid receptor modulators
  申请人：MacDonald James Gregor

  公开号：US20060142333A1

  公开（公告）日：2006-06-29

  Certain compounds of formula (I), or a pharmaceutically acceptable salt or solvate thereof, wherein R 1 , R 2 , R 3 , P, X, Y, q, r ans s are as defined in the specification, a process for preparing such compounds, a pharmaceutical composition comprising such compounds and the use of such compounds in medicine.

  具有公式（I）的某些化合物，或其药学上可接受的盐或溶剂化物，其中R1、R2、R3、P、X、Y、q、r和s的定义如规范所述，一种制备这种化合物的方法，包括这种化合物的制药组合物以及在医学中使用这种化合物的用途。
• Compounds
  申请人：Mitchell Jason Darren

  公开号：US20080027065A1

  公开（公告）日：2008-01-31

  The invention relates to compounds of formula (I) processes for their preparation, pharmaceutical compositions containing them and their use in the treatment of conditions or disorders which are mediated via the GPR38 receptor.

  本发明涉及式(I)化合物，其制备方法，含有它们的制药组合物以及它们在治疗通过GPR38受体介导的疾病或疾病中的应用。
• Nicotinamide derivatives
  申请人：Pfizer Inc

  公开号：US07902373B2

  公开（公告）日：2011-03-08

  The present invention relates to compounds of formula (I) and pharmaceutically acceptable salts and solvates thereof, wherein the substituents are as defined herein, compositions containing such compounds and the uses of such compounds for the treatment of various diseases and conditions such as asthma.

  本发明涉及公式（I）的化合物及其药学上可接受的盐和溶剂化物，其中取代基如本文所定义，包含该类化合物的组合物以及该类化合物在治疗哮喘等各种疾病和症状方面的用途。