5-吡咯烷并吡啶-3-硼酸 | 1218790-56-7

• 分子结构分类: 有机化合物 - 有机氮化合物
• 中文名称: 5-吡咯烷并吡啶-3-硼酸
• 英文名称: (5-(pyrrolidin-1-yl)pyridin-3-yl)boronic acid
• 英文别名: (5-pyrrolidin-1-ylpyridin-3-yl)boronic acid
• CAS: 1218790-56-7
• 化学式: C₉H₁₃BN₂O₂
• mdl: MFCD15143459
• 分子量: 192.025
• InChiKey: QCIRMYSMZJXOCD-UHFFFAOYSA-N

物化性质

• 沸点：
  435.7±55.0 °C(Predicted)
• 密度：
  1.25±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.92
• 重原子数：
  14
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.444
• 拓扑面积：
  56.6
• 氢给体数：
  2
• 氢受体数：
  4

安全信息

• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H315,H319,H335

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 5-Pyrrolidinopyridine-3-boronic acid
Synonyms: 5-(Pyrrolidin-1-yl)pyridin-3-ylboronic acid

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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: 5-Pyrrolidinopyridine-3-boronic acid
CAS number: 1218790-56-7

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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, refrigerated.
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: C9H13BN2O2
Molecular weight: 192.0

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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：

  5-吡咯烷并吡啶-3-硼酸 、 5-chloro-2-fluoro-4-((6-(3-fluorophenyl)-4-iodopyridin-3-yl)oxy)-N-(thiazol-4-yl)benzenesulfonamide 在 四(三苯基膦)钯 、 sodium carbonate 作用下， 以 水 、 N,N-二甲基甲酰胺 为溶剂， 反应 0.17h， 以17.5%的产率得到5-chloro-2-fluoro-4-((6’-(3-fluorophenyl)-5-(pyrrolidin-1-yl)-[3,4’-bipyridin]-3’-yl)oxy)-N-(thiazol-4-yl)benzenesulfonamide
  参考文献：
  名称：

  [EN] SODIUM CHANNEL BLOCKERS, PREPARATION METHOD THEREOF AND USE THEREOF
  [FR] BLOQUEURS DE CANAL SODIQUE, LEUR PROCÉDÉ DE PRÉPARATION ET LEUR UTILISATION

  摘要：

  本发明涉及一种具有钠离子通道阻滞作用的化合物，特别是Nav1.7，以及其制备方法和用途。根据本发明的化合物1的表示式，或其药学上可接受的盐、水合物、溶剂合物或同分异构体可有效用于预防或治疗疼痛，例如急性疼痛、慢性疼痛、神经病性疼痛、术后疼痛、偏头痛、关节痛、神经病、神经损伤、糖尿病性神经病、神经病、癫痫、心律失常、肌强直、共济失调、多发性硬化、肠易激综合征、尿失禁、内脏疼痛、抑郁症、红细胞增多症或阵发性极端疼痛障碍（PEPD）。

  公开号：

  WO2014061970A1

文献信息

• Substituted 2-Phenylimidazopyridines: A New Class of Drug Leads for Human African Trypanosomiasis
  作者：Hari Babu Tatipaka、J. Robert Gillespie、Arnab K. Chatterjee、Neil R. Norcross、Matthew A. Hulverson、Ranae M. Ranade、Pendem Nagendar、Sharon A. Creason、Joshua McQueen、Nicole A. Duster、Advait Nagle、Frantisek Supek、Valentina Molteni、Tanja Wenzler、Reto Brun、Richard Glynne、Frederick S. Buckner、Michael H. Gelb

  DOI：10.1021/jm401178t

  日期：2014.2.13

  A phenotypic screen of a compound library for antiparasitic activity on Trypanosoma brucei, the causative agent of human African trypanosomiasis, led to the identification of substituted 2-(3-aminophenyl)oxazolopyridines as a starting point for hit-to-lead medicinal chemistry. A total of 110 analogues were prepared, which led to the identification of 64, a substituted 2-(3-aminophenyl)imidazopyridine. This compound showed antiparasitic activity in vitro with an EC50 of 2 nM and displayed reasonable druglike properties when tested in a number of in vitro assays. The compound was orally bioavailable and displayed good plasma and brain exposure in mice. Compound 64 cured mice infected with Trypanosorna brucei when dosed orally down to 2.5 mg/kg. Given its potent antiparasitic properties and its ease of synthesis, compound 64 represents a new lead for the development of drugs to treat human African trypanosomiasis.
• [EN] AROMATIC SULFONAMIDE DERIVATIVES<br/>[FR] DÉRIVÉS SULFONAMIDES AROMATIQUES
  申请人：BAYER PHARMA AG

  公开号：WO2017191000A9

  公开（公告）日：2018-12-27
• [EN] SODIUM CHANNEL BLOCKERS, PREPARATION METHOD THEREOF AND USE THEREOF<br/>[FR] BLOQUEURS DE CANAL SODIQUE, LEUR PROCÉDÉ DE PRÉPARATION ET LEUR UTILISATION
  申请人：DAE WOONG PHARMA

  公开号：WO2014061970A1

  公开（公告）日：2014-04-24

  The present invention relates to a compound having a blocking effect against sodium ion channels, particularly Nav1.7, a preparation method thereof and the use thereof. A compound represented by formula 1 according to the invention, or a pharmaceutically acceptable salt, hydrate, solvate or isomer thereof may be effectively used for the prevention or treatment of pain, for example, acute pain, chronic pain, neuropathic pain, post-surgery pain, migraine, arthralgia, neuropathy, nerve injury, diabetic neuropathy, neuropathic disease, epilepsy, arrhythmia, myotonia, ataxia, multiple sclerosis, irritable bowel syndrome, urinary incontinence, visceral pain, depression, erythromelalgia, or paroxysmal extreme pain disorder (PEPD).

  本发明涉及一种具有钠离子通道阻滞作用的化合物，特别是Nav1.7，以及其制备方法和用途。根据本发明的化合物1的表示式，或其药学上可接受的盐、水合物、溶剂合物或同分异构体可有效用于预防或治疗疼痛，例如急性疼痛、慢性疼痛、神经病性疼痛、术后疼痛、偏头痛、关节痛、神经病、神经损伤、糖尿病性神经病、神经病、癫痫、心律失常、肌强直、共济失调、多发性硬化、肠易激综合征、尿失禁、内脏疼痛、抑郁症、红细胞增多症或阵发性极端疼痛障碍（PEPD）。