6-(1-吡咯烷并)吡啶-3-硼酸频哪醇酯 | 933986-97-1

• 物质功能分类: 医药中间体 - 原料药中间体
• 分子结构分类: 有机化合物 - 有机氮化合物
• 中文名称: 6-(1-吡咯烷并)吡啶-3-硼酸频哪醇酯
• 中文别名: 6-(1-吡咯烷并)吡啶-3-硼酸频哪酯；6-(吡咯烷-1-基)吡啶-3-硼酸频哪醇酯；2-(吡咯烷-1-基)吡啶-5-硼酸频哪醇酯
• 英文名称: 2-(pyrrolidin-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• 英文别名: 2-pyrrolidin-1-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• CAS: 933986-97-1
• 化学式: C₁₅H₂₃BN₂O₂
• mdl: MFCD06798273
• 分子量: 274.171
• InChiKey: HGBBKKWVSQBIMM-UHFFFAOYSA-N

物化性质

• 熔点：
  118-121°C
• 沸点：
  413.4±30.0 °C(Predicted)
• 密度：
  1.09±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.88
• 重原子数：
  20
• 可旋转键数：
  2
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.666
• 拓扑面积：
  34.6
• 氢给体数：
  0
• 氢受体数：
  4

安全信息

• 危险品标志：
  Xn
• 危险类别码：
  R22,R36/37/38
• 安全说明：
  S26,S36/37/38
• 包装等级：
  III
• 危险类别：
  6.1
• 危险性防范说明：
  P301+P310
• 危险品运输编号：
  2811
• 危险性描述：
  H301

SDS

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SECTION 1: Identification of the substance/mixture and of the company/undertaking
Product identifiers
Product name : 2-Pyrrolidin-1-Ylpyridine-5-Boronic Acid Pinacol
Ester
: BML00127
REACH No. : A registration number is not available for this substance as the substance
or its uses are exempted from registration, the annual tonnage does not
require a registration or the registration is envisaged for a later
registration deadline.

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SECTION 2: Hazards identification
Classification of the substance or mixture
Classification according to Regulation (EC) No 1272/2008
Acute toxicity, Oral (Category 3), H301
For the full text of the H-Statements mentioned in this Section, see Section 16.
Classification according to EU Directives 67/548/EEC or 1999/45/EC
T Toxic R25
For the full text of the R-phrases mentioned in this Section, see Section 16.
Label elements
Labelling according Regulation (EC) No 1272/2008
Pictogram
Signal word Danger
Hazard statement(s)
Toxic if swallowed.
Precautionary statement(s)
P301 + P310 IF SWALLOWED: Immediately call a POISON CENTER or doctor/
physician.
Supplemental Hazard none
Statements
Other hazards
This substance/mixture contains no components considered to be either persistent, bioaccumulative and
toxic (PBT), or very persistent and very bioaccumulative (vPvB) at levels of 0.1% or higher.

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SECTION 3: Composition/information on ingredients
Substances
Molecular weight : 274,17 g/mol
Hazardous ingredients according to Regulation (EC) No 1272/2008
Component Classification Concentration
2-Pyrrolidin-1-Ylpyridine-5-Boronic Acid Pinacol Ester
Acute Tox. 3; H301 <= 100 %
Hazardous ingredients according to Directive 1999/45/EC
Component Classification Concentration
2-Pyrrolidin-1-Ylpyridine-5-Boronic Acid Pinacol Ester
T, R25 <= 100 %
For the full text of the H-Statements and R-Phrases mentioned in this Section, see Section 16

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SECTION 4: First aid measures
Description of first aid measures
General advice
Consult a physician. Show this safety data sheet to the doctor in attendance.
If inhaled
If breathed in, move person into fresh air. If not breathing, give artificial respiration. Consult a physician.
In case of skin contact
Wash off with soap and plenty of water. Take victim immediately to hospital. Consult a physician.
In case of eye contact
Flush eyes with water as a precaution.
If swallowed
Never give anything by mouth to an unconscious person. Rinse mouth with water. Consult a physician.
Most important symptoms and effects, both acute and delayed
The most important known symptoms and effects are described in the labelling (see section 2.2) and/or in
section 11
Indication of any immediate medical attention and special treatment needed
No data available

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SECTION 5: Firefighting measures
Extinguishing media
Suitable extinguishing media
Use water spray, alcohol-resistant foam, dry chemical or carbon dioxide.
Special hazards arising from the substance or mixture
Nature of decomposition products not known.
Advice for firefighters
Wear self-contained breathing apparatus for firefighting if necessary.
Further information
No data available

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SECTION 6: Accidental release measures
Personal precautions, protective equipment and emergency procedures
Wear respiratory protection. Avoid dust formation. Avoid breathing vapours, mist or gas. Ensure
adequate ventilation. Evacuate personnel to safe areas. Avoid breathing dust.
For personal protection see section 8.
Environmental precautions
Prevent further leakage or spillage if safe to do so. Do not let product enter drains.
Methods and materials for containment and cleaning up
Pick up and arrange disposal without creating dust. Sweep up and shovel. Keep in suitable, closed
containers for disposal.
Reference to other sections
For disposal see section 13.

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SECTION 7: Handling and storage
Precautions for safe handling
Avoid contact with skin and eyes. Avoid formation of dust and aerosols.
Provide appropriate exhaust ventilation at places where dust is formed.
For precautions see section 2.2.
Conditions for safe storage, including any incompatibilities
Store in cool place. Keep container tightly closed in a dry and well-ventilated place.
Storage class (TRGS 510): Non-combustible, acute toxic Cat.3 / toxic hazardous materials or hazardous
materials causing chronic effects
Specific end use(s)
Apart from the uses mentioned in section 1.2 no other specific uses are stipulated

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SECTION 8: Exposure controls/personal protection
Control parameters
Components with workplace control parameters
Exposure controls
Appropriate engineering controls
Avoid contact with skin, eyes and clothing. Wash hands before breaks and immediately after handling
the product.
Personal protective equipment
Eye/face protection
Face shield and safety glasses Use equipment for eye protection tested and approved under
appropriate government standards such as NIOSH (US) or EN 166(EU).
Skin protection
Handle with gloves. Gloves must be inspected prior to use. Use proper glove removal technique
(without touching glove's outer surface) to avoid skin contact with this product. Dispose of
contaminated gloves after use in accordance with applicable laws and good laboratory practices.
Wash and dry hands.
The selected protective gloves have to satisfy the specifications of EU Directive 89/686/EEC and
the standard EN 374 derived from it.
Body Protection
Complete suit protecting against chemicals, The type of protective equipment must be selected
according to the concentration and amount of the dangerous substance at the specific workplace.
Respiratory protection
Where risk assessment shows air-purifying respirators are appropriate use a full-face particle
respirator type N99 (US) or type P2 (EN 143) respirator cartridges as a backup to engineering
controls. If the respirator is the sole means of protection, use a full-face supplied air respirator. Use
respirators and components tested and approved under appropriate government standards such
as NIOSH (US) or CEN (EU).
Control of environmental exposure
Prevent further leakage or spillage if safe to do so. Do not let product enter drains.

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SECTION 9: Physical and chemical properties
Information on basic physical and chemical properties
a) Appearance Form: solid
b) Odour No data available
c) Odour Threshold No data available
d) pH No data available
e) Melting point/freezing No data available
point
f) Initial boiling point and No data available
boiling range
g) Flash point No data available
h) Evaporation rate No data available
i) Flammability (solid, gas) No data available
j) Upper/lower No data available
flammability or
explosive limits
k) Vapour pressure No data available
l) Vapour density No data available
m) Relative density No data available
n) Water solubility No data available
o) Partition coefficient: n- No data available
octanol/water
p) Auto-ignition No data available
temperature
q) Decomposition No data available
temperature
r) Viscosity No data available
s) Explosive properties No data available
t) Oxidizing properties No data available
Other safety information
No data available

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SECTION 10: Stability and reactivity
Reactivity
No data available
Chemical stability
Stable under recommended storage conditions.
Possibility of hazardous reactions
No data available
Conditions to avoid
No data available
Incompatible materials
Strong oxidizing agents
Hazardous decomposition products
In the event of fire: see section 5

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SECTION 11: Toxicological information
Information on toxicological effects
Acute toxicity
No data available
Skin corrosion/irritation
No data available
Serious eye damage/eye irritation
No data available
Respiratory or skin sensitisation
No data available
Germ cell mutagenicity
No data available
Carcinogenicity
IARC: No component of this product present at levels greater than or equal to 0.1% is identified as
probable, possible or confirmed human carcinogen by IARC.
Reproductive toxicity
No data available
Specific target organ toxicity - single exposure
No data available
Specific target organ toxicity - repeated exposure
No data available
Aspiration hazard
No data available
Additional Information
RTECS: Not available
To the best of our knowledge, the chemical, physical, and toxicological properties have not been
thoroughly investigated.

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SECTION 12: Ecological information
Toxicity
No data available
Persistence and degradability
No data available
Bioaccumulative potential
No data available
Mobility in soil
No data available
Results of PBT and vPvB assessment
This substance/mixture contains no components considered to be either persistent, bioaccumulative and
toxic (PBT), or very persistent and very bioaccumulative (vPvB) at levels of 0.1% or higher.
Other adverse effects
No data available

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SECTION 13: Disposal considerations
Waste treatment methods
Product
Offer surplus and non-recyclable solutions to a licensed disposal company. Dissolve or mix the material
with a combustible solvent and burn in a chemical incinerator equipped with an afterburner and scrubber.
Contaminated packaging
Dispose of as unused product.

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SECTION 14: Transport information
UN number
ADR/RID: 2811 IMDG: 2811 IATA: 2811
UN proper shipping name
ADR/RID: TOXIC SOLID, ORGANIC, N.O.S. (2-Pyrrolidin-1-Ylpyridine-5-Boronic Acid Pinacol Ester)
IMDG: TOXIC SOLID, ORGANIC, N.O.S. (2-Pyrrolidin-1-Ylpyridine-5-Boronic Acid Pinacol Ester)
IATA: Toxic solid, organic, n.o.s. (2-Pyrrolidin-1-Ylpyridine-5-Boronic Acid Pinacol Ester)
Transport hazard class(es)
ADR/RID: 6.1 IMDG: 6.1 IATA: 6.1
Packaging group
ADR/RID: III IMDG: III IATA: III
Environmental hazards
ADR/RID: no IMDG Marine pollutant: no IATA: no
Special precautions for user
No data available

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SECTION 15: Regulatory information
This safety datasheet complies with the requirements of Regulation (EC) No. 1907/2006.
Safety, health and environmental regulations/legislation specific for the substance or mixture
No data available
Chemical Safety Assessment
Further information
only.
The above information is believed to be correct but does not purport to be all inclusive and shall be
used only as a guide. The information in this document is based on the present state of our knowledge
and is applicable to the product with regard to appropriate safety precautions. It does not represent any

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  6-(1-吡咯烷并)吡啶-3-硼酸频哪醇酯 在 四(三苯基膦)钯 、 sodium carbonate 、 三氟乙酸 作用下， 以 乙醇 、 二氯甲烷 、 甲苯 为溶剂， 反应 9.0h， 生成 5-(2,6-dichloro-3-fluorobenzyl)-3-(6-(pyrrolidin-1-yl)pyridin-3-yl)-5,6,7,8-tetrahydropyrazino[2,3-c]pyridazine
  参考文献：
  名称：

  신규한 화학적 화합물(유도체) 및 종양학적 질환의 치료를 위한 이의 적용

  摘要：

  本发明涉及一种新的化学化合物，其是一种蛋白激酶抑制剂，通常表示为化学式I。本发明还涉及包含该化合物的药物组合物，以及该化合物用于治疗和/或预防与上述蛋白激酶活性相关的疾病的用途。在上述式中，L，L，L，环A，环B，R，R，R，R，R和R如规范中所定义。

  公开号：

  KR20160037844A
• 作为产物：
  描述：

  2,5-二溴吡啶 在 正丁基锂 作用下， 以 四氢呋喃 、 正己烷 为溶剂， 反应 4.0h， 生成 6-(1-吡咯烷并)吡啶-3-硼酸频哪醇酯
  参考文献：
  名称：

  신규한 화학적 화합물(유도체) 및 종양학적 질환의 치료를 위한 이의 적용

  摘要：

  本发明涉及一种新的化学化合物，其是一种蛋白激酶抑制剂，通常表示为化学式I。本发明还涉及包含该化合物的药物组合物，以及该化合物用于治疗和/或预防与上述蛋白激酶活性相关的疾病的用途。在上述式中，L，L，L，环A，环B，R，R，R，R，R和R如规范中所定义。

  公开号：

  KR20160037844A

文献信息

• BICYCLIC HETEROCYCLES AS FGFR INHIBITORS
  申请人：Incyte Corporation

  公开号：US20210214366A1

  公开（公告）日：2021-07-15

  The present disclosure relates to bicyclic heterocycles, and pharmaceutical compositions of the same, that are inhibitors of the FGFR enzyme and are useful in the treatment of FGFR-associated diseases such as cancer.

  本公开涉及双环杂环化合物及其药物组合物，这些化合物是FGFR酶的抑制剂，可用于治疗FGFR相关疾病，如癌症。
• [EN] SUBSTITUTED 2-AMINO-PYRAZOLYL-[1,2,4]TRIAZOLO[1,5A] PYRIDINE DERIVATIVES AND USE THEREOF<br/>[FR] DÉRIVÉS DE 2-AMINO-PYRAZOLYL-[1,2,4]TRIAZOLO[1,5 A] PYRIDINE SUBSTITUÉS ET LEUR UTILISATION
  申请人：UNIV JOHNS HOPKINS

  公开号：WO2020215094A1

  公开（公告）日：2020-10-22

  Provided herein are 2-amino-pyrazolyl-[ 1,2,4]triazolo [1,5a]pyridine derivatives. Such compounds are useful, for example, for the treatment and/or prevention of neurodegenerative diseases or disorders such as ophthalmological neurodegenerative disorders. This disclosure also features compositions containing the same as well as methods of using and making the same.

  本文提供了2-氨基吡唑基-[1,2,4]三唑[1,5a]吡啶衍生物。这些化合物可用于治疗和/或预防神经退行性疾病或障碍，如眼科神经退行性疾病。本公开还涉及含有这些化合物的组合物，以及使用和制备这些化合物的方法。
• [EN] COMPOUNDS AND COMPOSITIONS AS MODULATORS OF TLR SIGNALING<br/>[FR] COMPOSÉS ET COMPOSITIONS UTILISÉS EN TANT QUE MODULATEURS DE LA SIGNALISATION TLR
  申请人：NEUROPORE THERAPIES INC

  公开号：WO2020198368A1

  公开（公告）日：2020-10-01

  The present disclosure relates to compounds, pharmaceutical compositions comprising such compounds, and use of such compounds in methods of treatment or in medicaments for treatment of inflammatory diseases and certain neurological disorders that are related to inflammatory signaling processes, including but not limited to misfolded proteins.

  本发明公开涉及化合物、包含此类化合物的药物组合物，以及此类化合物在治疗炎症性疾病和与炎症信号传导过程相关的某些神经障碍的方法或药物中的用途，所述神经障碍包括但不限于错误折叠的蛋白质。
• The palladium-catalyzed cross-coupling reactions of trifluoroethyl iodide with aryl and heteroaryl boronic acid esters
  作者：Apeng Liang、Xinjian Li、Dongfeng Liu、Jingya Li、Dapeng Zou、Yangjie Wu、Yusheng Wu

  DOI：10.1039/c2cc31651j

  日期：——

  The cross-coupling reactions of 1,1,1-trifluoro-2-iodoethane with aryl and heteroaryl boronic acid esters have been successfully achieved. The new protocol allows for a convenient introduction of trifluoroethyl groups into a variety of aryl and heteroaryl moieties under mild conditions.

  1,1,1-三氟-2-碘乙烷与芳基和杂芳基硼酸酯的交叉偶联反应已成功实现。新协议允许在温和条件下将三氟乙基方便地引入各种芳基和杂芳基部分。
• [EN] COMPOUNDS AND COMPOSITIONS AS MODULATORS OF TLR SIGNALING<br/>[FR] COMPOSÉS ET COMPOSITIONS UTILISÉS EN TANT QUE MODULATEURS DE LA SIGNALISATION DES TLR
  申请人：NEUROPORE THERAPIES INC

  公开号：WO2022067114A1

  公开（公告）日：2022-03-31

  The present disclosure relates to compounds, pharmaceutical compositions comprising such compounds, and use of such compounds in methods of treatment or in medicaments for treatment of inflammatory diseases and certain neurological disorders that are related to inflammatory signaling processes, including but not limited to misfolded proteins.

  本公开涉及化合物、包含这些化合物的药物组合物，以及在治疗炎症性疾病和与炎症信号传导过程相关的某些神经系统疾病的方法中使用这些化合物或用于治疗的药物。这些神经系统疾病包括但不限于与蛋白质错误折叠有关的疾病。