5-氟吡啶-2-甲酸甲酯 | 107504-07-4

• 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: 5-氟吡啶-2-甲酸甲酯
• 中文别名: 5-氟吡啶-2-羧酸甲酯；5-氟吡啶甲酸甲酯
• 英文名称: methyl 5-fluoropyridine-2-carboxylate
• 英文别名: methyl 5-fluoropicolinate；5-fluoropyridine-2-carboxylic acid methyl ester
• CAS: 107504-07-4
• 化学式: C₇H₆FNO₂
• 分子量: 155.129
• InChiKey: KCMBKUFSDZMQEM-UHFFFAOYSA-N

物化性质

• 沸点：
  217.2±20.0 °C(Predicted)
• 密度：
  1.243±0.06 g/cm3(Predicted)
• 熔点：
  60 °C ()
• pKa：
  -0.73±0.10 (Predicted,Most Basic Temp: 25 °C)

计算性质

• 辛醇/水分配系数(LogP)：
  0.5
• 重原子数：
  11
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.14
• 拓扑面积：
  39.2
• 氢给体数：
  0
• 氢受体数：
  4

安全信息

• 海关编码：
  2933399090
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H335
• 储存条件：
  室温下，应保存在惰性气体中。

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: Methyl 5-fluoropicolinate
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: Methyl 5-fluoropicolinate
CAS number: 107504-07-4

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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: C7H6FNO2
Molecular weight: 155.1

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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：

  5-氟吡啶-2-甲酸甲酯 在 间氯过氧苯甲酸 作用下， 以 二氯甲烷 为溶剂， 反应 16.0h， 生成 5-fluoro-2-(methoxycarbonyl)pyridine-1-oxide
  参考文献：
  名称：

  ASK1抑制剂及其应用

  摘要：

  本发明涉及通式(I)所示的化合物、其药学上可接受的盐、酯或其立体异构体。本发明还涉及该化合物的制备方法、包含该化合物的药物制剂及药物组合物。本发明的化合物能够有效抑制ASK1的氨基酸磷酸化，抑制ASK1的激活；因此能够治疗和/或预防ASK1介导的疾病及相关疾病。

  公开号：

  CN110698471A
• 作为产物：
  描述：

  5-氯吡啶-2-羧酸甲酯 在 六氟苯 、 氰化四丁基铵 作用下， 以 二甲基亚砜 为溶剂， 反应 24.0h， 以71%的产率得到5-氟吡啶-2-甲酸甲酯
  参考文献：
  名称：

  原位生成的无水四丁基氟化铵对氯吡啶的轻度氟化

  摘要：

  本文介绍了使用无水NBu 4 F氟化氮杂环的方法。喹啉衍生物以及许多3-和5-取代的吡啶在室温下使用该试剂进行高产率的氟化。与无水NBu 4 F相比，这些结果优于使用碱金属氟化物的传统哈利克斯氟化法，后者通常需要≥100°C的温度。

  DOI：

  10.1021/jo5003054

文献信息

• [EN] HORMONE RECEPTOR MODULATORS FOR TREATING METABOLIC MUTAGENIC AND FIBROTIC CONDITIONS AND DISORDERS<br/>[FR] MODULATEURS DU RÉCEPTEUR HORMONAL POUR LE TRAITEMENT D'ÉTATS ET DE TROUBLES MÉTABOLIQUES MUTAGÈNES ET FIBROTIQUES
  申请人：ARDELYX INC

  公开号：WO2019055808A1

  公开（公告）日：2019-03-21

  The invention relates to activators of FXR useful in the treatment of autoimmune disorders, liver disease, intestinal disease, kidney disease, cancer, and other diseases in which FXR plays a role, having the Formula (I): wherein L1, A, X1, X2, Y1, Y2, Y3, Y4, R1, R2, and R3 are described herein.

  这项发明涉及FXR的激活剂，可用于治疗自身免疫性疾病、肝病、肠道疾病、肾脏疾病、癌症以及FXR发挥作用的其他疾病，其化学式为（I）：其中L1、A、X1、X2、Y1、Y2、Y3、Y4、R1、R2和R3如本文所述。
• NOVEL COMPOUNDS
  申请人：GRAUERT Matthias

  公开号：US20130137688A1

  公开（公告）日：2013-05-30

  This invention relates to compounds of formula I their use as positive allosteric modulators of mGlu5 receptor activity, pharmaceutical compositions containing the same, and methods of using the same as agents for treatment and/or prevention of neurological and psychiatric disorders associated with glutamate dysfunction such as schizophrenia or cognitive decline such as dementia or cognitive impairment. A, B, Ar, R 1 , R 2 , R 3 have meanings given in the description.

  这项发明涉及到式I的化合物，它们作为mGlu5受体活性的正向变构调节剂的用途，含有这些化合物的药物组合物，以及将其用作治疗和/或预防与谷氨酸功能障碍相关的神经和精神障碍，如精神分裂症或认知功能下降，如痴呆症或认知障碍的药剂的方法。A、B、Ar、R1、R2、R3在描述中有给定的含义。
• [EN] INHIBITORS OF TRPC6<br/>[FR] INHIBITEURS DE TRPC6
  申请人：BOEHRINGER INGELHEIM INT

  公开号：WO2020208002A1

  公开（公告）日：2020-10-15

  The present invention relates to compounds of formula (I) wherein A, X, R1, R2, R3, R4 and R5 are as defined herein, and pharmaceutically acceptable salts thereof. The invention also relates to pharmaceutical compositions comprising these compounds, methods of using these compounds in the treatment of various diseases and disorders, such as hypertension, preeclampsia, restenosis, a cardiac or respiratory condition, renal disease, liver disease, muscular dystrophy, fibrotic disorders, pain, ischemia or ischemic reperfusion injury, and cancer.

  本发明涉及具有公式(I)的化合物，其中A、X、R1、R2、R3、R4和R5如本文所述定义，以及药用可接受的盐。该发明还涉及包含这些化合物的药物组合物，使用这些化合物治疗各种疾病和失调，如高血压、子痫前期、再狭窄、心脏或呼吸系统疾病、肾脏疾病、肝脏疾病、肌肉萎缩症、纤维化疾病、疼痛、缺血或缺血再灌注损伤和癌症的方法。
• [EN] HORMONE RECEPTOR MODULATORS FOR TREATING METABOLIC CONDITIONS AND DISORDERS<br/>[FR] MODULATEURS DU RÉCEPTEUR HORMONAL POUR LE TRAITEMENT D'ÉTATS ET DE TROUBLES MÉTABOLIQUES
  申请人：ARDELYX INC

  公开号：WO2018039386A1

  公开（公告）日：2018-03-01

  The invention relates to activators of FXR useful in the treatment of autoimmune disorders, liver disease, intestinal disease, kidney disease, cancer, and other diseases in which FXR plays a role, having the Formula (I): (I), wherein L1, A, X1, X2, R1, R2, and R3 are described herein.

  这项发明涉及FXR的激活剂，可用于治疗自身免疫性疾病、肝病、肠道疾病、肾脏疾病、癌症以及FXR在其中发挥作用的其他疾病，其化学式为(I)：(I)，其中L1、A、X1、X2、R1、R2和R3如本文所述。
• [EN] NOVEL COMPOUNDS<br/>[FR] NOUVEAUX COMPOSÉS
  申请人：BOEHRINGER INGELHEIM INT

  公开号：WO2013079460A1

  公开（公告）日：2013-06-06

  This invention relates to compounds of formula (I) their use as positive allosteric modulators of mGlu5 receptor activity, pharmaceutical compositions containing the same, and methods of using the same as agents for treatment and/or prevention of neurological and psychiatric disorders associated with glutamate dysfunction such as schizophrenia or cognitive decline such as dementia or cognitive impairment. A, B, Ar, R1, R2, R3 have meanings given in the description.

  这项发明涉及到式(I)化合物，它们作为mGlu5受体活性的正向变构调节剂的用途，含有这些化合物的药物组合物，以及将其用作治疗和/或预防与谷氨酸功能障碍相关的神经和精神障碍，如精神分裂症或认知能力下降，如痴呆症或认知障碍的药剂的方法。A、B、Ar、R1、R2、R3在描述中有给定的含义。