4-氰基甲氧基苯硼酸频那醇酯 | 475272-13-0

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 中文名称: 4-氰基甲氧基苯硼酸频那醇酯
• 英文名称: [4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]acetonitrile
• 英文别名: [4-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-phenoxy]-acetonitrile；4-cyanomethoxyphenylboronic acid pinacol ester；2-(4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy)acetonitrile；2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]acetonitrile
• CAS: 475272-13-0
• 化学式: C₁₄H₁₈BNO₃
• 分子量: 259.113
• InChiKey: KUWMNVDETFAUDB-UHFFFAOYSA-N

物化性质

• 沸点：
  390.0±22.0 °C(Predicted)
• 密度：
  1.09±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.89
• 重原子数：
  19
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  51.5
• 氢给体数：
  0
• 氢受体数：
  4

安全信息

• 海关编码：
  2934999090
• 危险性防范说明：
  P261,P264,P270,P271,P280,P301+P312,P302+P352,P304+P340,P305+P351+P338,P330,P332+P313,P337+P313,P362,P403+P233,P405,P501
• 危险性描述：
  H302,H315,H319,H335

SDS

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SECTION 1: Identification of the substance/mixture and of the company/undertaking
Product identifiers
Product name : 4-Cyanomethoxyphenylboronic acid, pinacol ester
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.
CAS-No. : 475272-13-0
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
Not a hazardous substance or mixture according to Regulation (EC) No. 1272/2008.
Not a hazardous substance or mixture according to EC-directives 67/548/EEC or 1999/45/EC.
Label elements
The product does not need to be labelled in accordance with EC directives or respective national laws.
Other hazards - none

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SECTION 3: Composition/information on ingredients
Substances
Formula : C14H18BNO3
Molecular Weight : 259,11 g/mol
CAS-No. : 475272-13-0
No components need to be disclosed according to the applicable regulations.

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SECTION 4: First aid measures
Description of first aid measures
If inhaled
If breathed in, move person into fresh air. If not breathing, give artificial respiration.
In case of skin contact
Wash off with soap and plenty of water.
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.
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
no data available
Advice for firefighters
Wear self contained breathing apparatus for fire fighting if necessary.
Further information
no data available

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SECTION 6: Accidental release measures
Personal precautions, protective equipment and emergency procedures
Avoid dust formation. Avoid breathing vapours, mist or gas.
For personal protection see section 8.
Environmental precautions
Do not let product enter drains.
Methods and materials for containment and cleaning up
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
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.
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
General industrial hygiene practice.
Personal protective equipment
Eye/face protection
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
Choose body protection in relation to its type, to the concentration and amount of dangerous
substances, and to the specific work-place., The type of protective equipment must be selected
according to the concentration and amount of the dangerous substance at the specific workplace.
Respiratory protection
Respiratory protection is not required. Where protection from nuisance levels of dusts are desired,
use type N95 (US) or type P1 (EN 143) dust masks. 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) Evapouration 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- log Pow: 2,963
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
Other decomposition products - no data available
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
no data available
Skin corrosion/irritation
no data available
no data available
Serious eye damage/eye irritation
no data available
no data available
Respiratory or skin sensitisation
no data available
no data available
Germ cell mutagenicity
no data available
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
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.
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
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
PBT/vPvB assessment not available as chemical safety assessment not required/not conducted
Other adverse effects
no data available
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.
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
N/A

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  4-氰基甲氧基苯硼酸频那醇酯 在 Pd(PPh3)4 sodium hydroxide 、 sodium carbonate 作用下， 以 1,4-二氧六环 、 甲醇 、 乙二醇二甲醚 为溶剂， 以93%的产率得到3-[4'-(carboxymethoxy)-1,1'-biphenyl-4-yl)propanoic acid
  参考文献：
  名称：

  Proteomimetic compounds and methods

  摘要：

  本发明涉及具有蛋白质拟态作用的化合物和药物组合物，以及抑制α-螺旋蛋白与另一蛋白或结合位点相互作用的方法。治疗通过α-螺旋蛋白与其结合位点之间相互作用调节的疾病或病况的方法是本发明的其他方面。

  公开号：

  US20030008882A1
• 作为产物：
  描述：

  4-羟基苯硼酸频哪醇酯 、 溴乙腈 在 potassium carbonate 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 1.5h， 生成 4-氰基甲氧基苯硼酸频那醇酯
  参考文献：
  名称：

  [EN] PYRROLO[2,3-d]PYRIMIDINES THAT MODULATE ACK1 AND LCK ACTIVITY
  [FR] PYRROLO [2, 3-D] PYRIMIDINES QUI MODULENT L'ACTIVITE ACK1 ET LCK

  摘要：

  公开号：

  WO2006004703A3
• 作为试剂：
  描述：

  4-氰基甲氧基苯硼酸频那醇酯 、 5-[2-(2-chloro-4-hydroxy-phenyl)-1-hydroxy-1-trifluoromethyl-propyl]-1,3-dimethyl-1,3-dihydro-benzoimidazol-2-one 在 4-二甲氨基吡啶 、 copper(II) acetate 4-氰基甲氧基苯硼酸频那醇酯 、 乙腈 、 甲酸 作用下， 以 乙腈 为溶剂， 反应 4.0h， 以HPLC (C18-column, solvent gradient 20-98% CH3CN in 0.1% HCOOH[aq]) to give the title compound (24 mg) as a white solid的产率得到(4-{3-chloro-4-[2-(1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzoimidazol-5-yl)-3,3,3-trifluoro-2-hydroxy-1-methyl-propyl]-phenoxy}-phenoxy)-acetonitrile
  参考文献：
  名称：

  2,3-diaryl- or heteroaryl-substituted 1,1,1-trifluoro-2-hydroxypropyl compounds

  摘要：

  本发明涉及以下式子的化合物：其中R1a至R1c、R2、R3和R5如说明书和权利要求中所定义，R4表示双环杂芳基或氰基苯基，以及其药学上可接受的盐。这些化合物是糖皮质激素受体拮抗剂，可用于治疗和/或预防糖尿病、血脂异常、肥胖症、高血压、心血管疾病、肾上腺失调或抑郁症等疾病。

  公开号：

  US08268820B2

文献信息

• 2,3-DIARYL- OR HETEROARYL-SUBSTITUTED 1,1,1-TRIFLUORO-2-HYDROXYPROPYL COMPOUNDS
  申请人：Hunziker Daniel

  公开号：US20100249124A1

  公开（公告）日：2010-09-30

  The present invention relates to compounds of formula I wherein R 1a to R 1c , R 2 , R 3 and R 5 are as defined in the description and claims and R 4 signifies a bicyclic heteroaryl group or a cyanophenyl group, as well as pharmaceutically acceptable salts thereof. The compounds are glucocorticoid receptor antagonists useful for the treatment and/or prevention of diseases such as diabetes, dyslipidemia, obesity, hypertension, cardiovascular diseases, adrenal imbalance or depression.

  本发明涉及式I的化合物，其中R1a至R1c，R2，R3和R5如描述和权利要求中定义，R4表示双环杂芳基或氰苯基，以及其药学上可接受的盐。这些化合物是糖皮质激素受体拮抗剂，可用于治疗和/或预防疾病，如糖尿病、血脂异常、肥胖、高血压、心血管疾病、肾上腺失调或抑郁症。
• Pyrrolo[2,3-d]pyrimidines that modulate ACK1 activity
  申请人：Farthing N. Christopher

  公开号：US20060040965A1

  公开（公告）日：2006-02-23

  Compounds that modulate the action of ACK1 and LCK, and related compositions methods for treating ACK1- and LCK-mediated diseases are described. In one aspect, the compounds have the general structure: where the values of the substituents are provided herein.

  本文描述了调节ACK1和LCK作用的化合物以及相关组合物和治疗ACK1和LCK介导疾病的方法。在一个方面，这些化合物具有以下一般结构：其中取代基的值在此处提供。
• Design, synthesis, and pharmacological evaluation of quinazoline derivatives as novel and potent pan-JAK inhibitors
  作者：Jinbao Xiang、Yuji Wang、Wanhe Wang、Jianxin Yu、Lianyou Zheng、Yuan Hong、Lingling Shi、Chunling Zhang、Na Chen、Jia Xu、Xuelian Gong、Zhuoqi Zhang、Hongming Cui、Qian Zhou、Dapeng Zhang、Yanjun Liu、Ying Ke、Jingkang Shen、Guangxin Xia、Xu Bai

  DOI：10.1016/j.bioorg.2023.106765

  日期：2023.11

  play a critical role in modulating the function and expression of inflammatory cytokines related to rheumatoid arthritis (RA). Herein, we report the design, synthesis, and structure–activity relationships (SARs) of a series of novel quinazoline derivatives as JAK inhibitors. Among these inhibitors, compound 11n showed high potency against JAKs (JAK1/JAK2/JAK3/TYK2, IC50 = 0.40, 0.83, 2.10, 1.95 nM)

  Janus 激酶 (JAK) 在调节与类风湿性关节炎 (RA) 相关的炎症细胞因子的功能和表达方面发挥着关键作用。在此，我们报告了一系列作为 JAK 抑制剂的新型喹唑啉衍生物的设计、合成和构效关系 (SAR)。在这些抑制剂中，化合物11n对 JAK (JAK1/JAK2/JAK3/TYK2，IC 50  = 0.40、0.83、2.10、1.95 nM) 显示出高效能、理想的代谢特性和优异的药代动力学特性。在胶原诱导的关节炎（CIA）模型中，化合物11n表现出显着减少关节肿胀的作用，且安全性良好，可作为治疗炎症性疾病的潜在候选药物。