2-氯-3-氟吡啶-4-硼酸 | 937595-71-6

• 物质功能分类: 医药中间体 - 杂环化合物 - 吡啶类化合物
• 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: 2-氯-3-氟吡啶-4-硼酸
• 英文名称: (2-chloro-3-fluoropyridin-4-yl)boronic acid
• 英文别名: 2-Chloro-3-fluoropyridine-4-boronic acid
• CAS: 937595-71-6
• 化学式: C₅H₄BClFNO₂
• mdl: MFCD04972403
• 分子量: 175.355
• InChiKey: ZXGCWGYBIXCFMP-UHFFFAOYSA-N

物化性质

• 沸点：
  339.2±52.0 °C(Predicted)
• 密度：
  1.51±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.36
• 重原子数：
  11
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  53.4
• 氢给体数：
  2
• 氢受体数：
  4

安全信息

• 危险品标志：
  Xi
• 危险类别码：
  R22
• WGK Germany：
  3
• 海关编码：
  2933399090
• 危险性防范说明：
  P280,P305+P351+P338
• 危险性描述：
  H302

SDS

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SECTION 1: Identification of the substance/mixture and of the company/undertaking
Product identifiers
Product name : 2-Chloro-3-Fluoropyridine-4-Boronic Acid
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.
Relevant identified uses of the substance or mixture and uses advised against
Identified uses : Laboratory chemicals, Manufacture of substances

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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 4), H302
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
Xn Harmful R22
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 Warning
Hazard statement(s)
H302 Harmful if swallowed.
Precautionary statement(s) none
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 : 175,35 g/mol
Hazardous ingredients according to Regulation (EC) No 1272/2008
Component Classification Concentration
2-Chloro-3-Fluoropyridine-4-Boronic Acid
Acute Tox. 4; H302 <= 100 %
Hazardous ingredients according to Directive 1999/45/EC
Component Classification Concentration
2-Chloro-3-Fluoropyridine-4-Boronic Acid
Xn, R22 <= 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. 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
Use personal protective equipment. Avoid dust formation. Avoid breathing vapours, mist or gas. Ensure
adequate ventilation. Avoid breathing dust.
For personal protection see section 8.
Environmental precautions
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 Solids
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
Handle in accordance with good industrial hygiene and safety practice. Wash hands before breaks and
at the end of workday.
Personal protective equipment
Eye/face protection
Safety glasses with side-shields conforming to EN166 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
For nuisance exposures use type P95 (US) or type P1 (EU EN 143) particle respirator.For higher
level protection use type OV/AG/P99 (US) or type ABEK-P2 (EU EN 143) respirator cartridges.
Use respirators and components tested and approved under appropriate government standards
such as NIOSH (US) or CEN (EU).
Control of environmental exposure
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: - IMDG: - IATA: -
UN proper shipping name
ADR/RID: Not dangerous goods
IMDG: Not dangerous goods
IATA: Not dangerous goods
Transport hazard class(es)
ADR/RID: - IMDG: - IATA: -
Packaging group
ADR/RID: - IMDG: - IATA: -
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
For this product a chemical safety assessment was not carried out

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SECTION 16: Other information
Full text of H-Statements referred to under sections 2 and 3.
Acute Tox. Acute toxicity
H302 Harmful if swallowed.
Full text of R-phrases referred to under sections 2 and 3
Xn Harmful
R22 Harmful if swallowed.
Further information
Copyright 2014 Co. LLC. License granted to make unlimited paper copies for internal use
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
guarantee of the properties of the product. Corporation and its Affiliates shall not be held
liable for any damage resulting from handling or from contact with the above product. See
and/or the reverse side of invoice or packing slip for additional terms and conditions of sale.

制备方法与用途

理化性质

2-氯-3-氟吡啶-4-硼酸是一种吡啶硼酸类化合物。其结构中的硼酸单元可在过渡金属催化下与芳基卤化合物进行交叉偶联反应，生成相应的芳基化吡啶衍生物。文献报道指出，该物质的硼酸单元还可以与频哪醇发生脱水缩合反应，进而得到相应的频哪醇硼酸酯衍生物。

由于吡啶环和硼酸单元对氧化剂非常敏感，这种化合物容易在接触氧化剂时发生氧化变质。因此，在使用和储存过程中应尽量避免直接接触氧化剂，以防止可能的氧化反应。

反应信息

• 作为反应物：
  描述：

  2-氯-3-氟吡啶-4-硼酸 在 盐酸 、 1,1'-双(二苯膦基)二茂铁二氯化钯(II)二氯甲烷复合物 、 水 、 三溴化硼 、 potassium carbonate 、 1-羟基苯并三唑 、 caesium carbonate 、 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 、 N,N-二异丙基乙胺 、 lithium hydroxide 作用下， 以 四氢呋喃 、 1,4-二氧六环 、 N-甲基吡咯烷酮 、 甲醇 、 二氯甲烷 、 水 、 N,N-二甲基甲酰胺 为溶剂， 反应 99.34h， 生成 (S)-8-((2-amino-2,4-dimethylpentyl)oxy)-7-chloro-4,5-dimethylbenzo[c][1,7]naphthyridin-6(5H)-one
  参考文献：
  名称：

  FUSED PYRIDINES AS KINASE INHIBITORS

  摘要：

  本公开涉及一般可抑制AAK1（适配器相关激酶1）的化合物，包括这些化合物的组合物，以及抑制AAK1的方法。

  公开号：

  US20180141956A1
• 作为产物：
  描述：

  2-氯-3-氟吡啶 在 lithium diisopropyl amide 、 硼酸三甲酯 作用下， 以 四氢呋喃 、 正庚烷 为溶剂， 生成 2-氯-3-氟吡啶-4-硼酸
  参考文献：
  名称：

  HETEROCYCLIC COMPOUND

  摘要：

  本申请涉及医药领域。具体而言，公开了式(I)的化合物、该化合物的制备方法以及包含该化合物的药物组合物。

  公开号：

  EP4116299A1

文献信息

• [EN] 2,6,7 SUBSTITUTED PURINES AS HDM2 INHIBITORS<br/>[FR] PURINES 2,6,7 SUBSTITUÉES UTILISÉES EN TANT QU'INHIBITEURS DE HDM2
  申请人：MERCK SHARP & DOHME

  公开号：WO2014123882A1

  公开（公告）日：2014-08-14

  The present invention provides 2,6,7 substituted purines as described herein or a pharmaceutically acceptable salt thereof. The representative compounds are useful as inhibitors of the HDM2 protein. Also disclosed are pharmaceutical compositions comprising the above compounds and potential methods of treating cancer using the same.

  本发明提供如上所述的2,6,7取代嘌呤或其药用可接受的盐。代表性化合物可用作HDM2蛋白的抑制剂。还披露了包括上述化合物的药物组合物以及使用它们治疗癌症的潜在方法。
• [EN] SERINE/THREONINE KINASE INHIBITORS<br/>[FR] INHIBITEURS DE LA SÉRINE / THRÉONINE KINASE
  申请人：ARRAY BIOPHARMA INC

  公开号：WO2013130976A1

  公开（公告）日：2013-09-06

  Compounds of Formula I or a stereoisomer, tautomer, prodrug or pharmaceutically acceptable salt thereof are provided, which are useful for the treatment of hyperproliferative, pain and inflammatory diseases. Methods of using compounds of Formula I or a stereoisomer, tautomer, prodrug or pharmaceutically acceptable salt thereof, for in vitro, in situ, and in vivo diagnosis, prevention or treatment of such disorders in mammalian cells, or associated pathological conditions are disclosed.

  提供了公式I或其立体异构体、互变异构体、前药或药用盐，这些化合物可用于治疗高增殖、疼痛和炎症性疾病。公开了使用公式I或其立体异构体、互变异构体、前药或药用盐在哺乳动物细胞中进行体外、体内和体内诊断、预防或治疗这些疾病或相关病理状况的方法。
• Asymmetric Synthesis of 1-Heteroaryl-1-arylalkyl Tertiary Alcohols and 1-Pyridyl-1-arylethanes by Lithiation–Borylation Methodology
  作者：Charlotte G. Watson、Varinder K. Aggarwal

  DOI：10.1021/ol400289v

  日期：2013.3.15

  The synthesis of highly enantioenriched α-heterocyclic tertiary alcohols has been achieved via lithiation–borylation of a configurationally stable lithiated carbamate and heterocyclic pinacol boronic esters followed by oxidation. Protodeboronation of the α-heterocyclic tertiary boronic esters using TBAF·3H2O or CsF gave highly enantioenriched 1-pyridyl-1-arylethanes in high er.

  高度对映体富集的α-杂环叔醇的合成是通过对构型稳定的锂化氨基甲酸酯和杂环频哪醇硼酸酯进行锂化-硼化，然后进行氧化来实现的。使用TBAF·3H 2 O或CsF对α-杂环叔硼酸酯进行原硼酸脱硼，可以得到较高对映体含量的高对映体富集的1-吡啶基-1-芳基乙烷。
• Serine/threonine kinase inhibitors
  申请人：Array BioPharma Inc.

  公开号：US08697715B2

  公开（公告）日：2014-04-15

  Compounds of Formula I or a stereoisomer, tautomer, prodrug or pharmaceutically acceptable salt thereof are provided, which are useful for the treatment of hyperproliferative, pain and inflammatory diseases. Methods of using compounds of Formula I or a stereoisomer, tautomer, prodrug or pharmaceutically acceptable salt thereof, for in vitro, in situ, and in vivo diagnosis, prevention or treatment of such disorders in mammalian cells, or associated pathological conditions are disclosed.

  提供了公式I的化合物或其立体异构体、互变异构体、前药或药学上可接受的盐，用于治疗过度增殖、疼痛和炎症性疾病。本文还揭示了使用公式I的化合物或其立体异构体、互变异构体、前药或药学上可接受的盐的方法，用于哺乳动物细胞中的体外、体内和原位诊断、预防或治疗此类疾病或相关病理条件。
• SERINE/THREONINE KINASE INHIBITORS
  申请人：ARRAY BIOPHARMA INC.

  公开号：US20130252934A1

  公开（公告）日：2013-09-26

  Compounds of Formula I or a stereoisomer, tautomer, prodrug or pharmaceutically acceptable salt thereof are provided, which are useful for the treatment of hyperproliferative, pain and inflammatory diseases. Methods of using compounds of Formula I or a stereoisomer, tautomer, prodrug or pharmaceutically acceptable salt thereof, for in vitro, in situ, and in vivo diagnosis, prevention or treatment of such disorders in mammalian cells, or associated pathological conditions are disclosed.

  提供了化学式I或其立体异构体、互变异构体、前药或药学上可接受的盐的化合物，用于治疗高增殖、疼痛和炎症性疾病。揭示了使用化学式I或其立体异构体、互变异构体、前药或药学上可接受的盐的化合物，在哺乳动物细胞中进行体外、体内和原位诊断、预防或治疗这些疾病或相关病理条件的方法。