4-异恶唑硼酸频哪醇酯 - CAS号 928664-98-6

物化性质

熔点：

110-115℃
沸点：

289.9±13.0 °C(Predicted)
密度：

1.08±0.1 g/cm3(Predicted)

计算性质

辛醇/水分配系数(LogP)：

2.41
重原子数：

14
可旋转键数：

1
环数：

2.0
sp3杂化的碳原子比例：

0.666
拓扑面积：

44.5
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：

P280
危险性描述：

H302+H312+H332
储存条件：

2-8°C

SDS

SDS：28f5a5245df97a272077c99da3283acb

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Section 1. IDENTIFICATION OF THE SUBSTANCE/MIXTURE
Product identifiers
Product name : 4-Isoxazoleboronic acid pinacol ester
CAS-No. : 928664-98-6
Relevant identified uses of the substance or mixture and uses advised against
Identified uses : Laboratory chemicals, Manufacture of substances

Section 2. HAZARDS IDENTIFICATION
Classification of the substance or mixture
Classification according to Regulation (EC) No 1272/2008 [EU-GHS/CLP]
Acute toxicity, Oral (Category 4)
Acute toxicity, Inhalation (Category 4)
Acute toxicity, Dermal (Category 4)
Classification according to EU Directives 67/548/EEC or 1999/45/EC
Harmful by inhalation, in contact with skin and if swallowed.
Label elements
Labelling according Regulation (EC) No 1272/2008 [CLP]
Pictogram
Signal word Warning
Hazard statement(s)
H302 Harmful if swallowed.
H312 Harmful in contact with skin.
H332 Harmful if inhaled.
Precautionary statement(s)
P280 Wear protective gloves/ protective clothing.
Supplemental Hazard none
Statements
According to European Directive 67/548/EEC as amended.
Hazard symbol(s)
R-phrase(s)
R20/21/22 Harmful by inhalation, in contact with skin and if swallowed.
S-phrase(s) none
Other hazards - none

Section 3. COMPOSITION/INFORMATION ON INGREDIENTS
Substances
Formula : C9H14BNO3
Molecular Weight : 195,02 g/mol
Component Concentration
4-ISOXAZOLEBORONIC ACID PINACOL ESTER
CAS-No. 928664-98-6 -

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
To the best of our knowledge, the chemical, physical, and toxicological properties have not been
thoroughly investigated.
Indication of any immediate medical attention and special treatment needed
no data available

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
Carbon oxides, nitrogen oxides (NOx), Borane/boron oxides
Advice for firefighters
Wear self contained breathing apparatus for fire fighting if necessary.
Further information
no data available

Section 6. ACCIDENTAL RELEASE MEASURES
Personal precautions, protective equipment and emergency procedures
Use personal protective equipment. Avoid dust formation. Avoid breathing vapors, mist or gas. Ensure
adequate ventilation. Avoid breathing dust.
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.

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.
Conditions for safe storage, including any incompatibilities
Store in cool place. Keep container tightly closed in a dry and well-ventilated place.
Recommended storage temperature: 2 - 8 °C
Specific end uses
no data available

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).

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 Melting point/range: 110 - 115 °C
point
f) Initial boiling point and no data available
boiling range
g) Flash point not applicable
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- log Pow: 2,300
octanol/water
p) Autoignition 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

Section 10. STABILITY AND REACTIVITY
Reactivity
no data available
Chemical stability
no data available
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

Section 11. TOXICOLOGICAL INFORMATION
Information on toxicological effects
Acute toxicity
no data available
Inhalation: no data available
Skin corrosion/irritation
no data available
Serious eye damage/eye irritation
no data available
Respiratory or skin sensitization
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
Potential health effects
Inhalation Harmful if inhaled. May cause respiratory tract irritation.
Ingestion Harmful if swallowed.
Skin Harmful if absorbed through skin. May cause skin irritation.
Eyes May cause eye irritation.
Signs and Symptoms of Exposure
To the best of our knowledge, the chemical, physical, and toxicological properties have not been
thoroughly investigated.
Additional Information
RTECS: Not available

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
no data available
Other adverse effects
no data available

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.

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

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
no data available

Section 16. OTHER INFORMATION
Further information
Copyright 2011 Co. 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. Co., shall not be held liable for any damage
resulting from handling or from contact with the above product. See reverse side of invoice or packing
slip for additional terms and conditions of sale.

制备方法与用途

物理性质

4-异恶唑硼酸频哪醇酯常温常压下为白色至类白色的固体粉末，不溶于水但可溶于常见的有机溶剂如乙酸乙酯、二氯甲烷和氯仿等。

化学性质

4-异恶唑硼酸频哪醇酯的化学反应活性主要集中在结构中的硼酸酯单元。在过渡金属钯催化下，它可以与芳基卤化合物发生偶联反应；而在金属铜催化作用下，则可以与有机胺或酚类化合物进行Cham-Lan偶联反应。此外，其异恶唑基团在碱性条件下容易发生开环反应。

用途

4-异恶唑硼酸频哪醇酯因含有异恶唑单元且易于发生开环反应，在有机合成中具有重要的应用价值，尤其是作为偶联反应的底物或中间体。

反应信息

作为反应物：

描述：

4-异恶唑硼酸频哪醇酯在双氧水、 sodium hydroxide 作用下，以四氢呋喃为溶剂，反应 0.5h，以71%的产率得到4-羟基异噁唑

参考文献：

名称：

生成4-异恶唑基阴离子物种：轻松获得多功能异恶唑

摘要：

通过生成4-异恶唑基阴离子种类（3），可以实现未取代的异恶唑的直接功能化（1）。异恶唑和卤素-金属交换反应的使用涡轮格氏试剂（一种有效的4-碘化我PrMgCl⋅的LiCl）是必不可少的用于产生的3，其与各种亲电反应，得到良好的4官能异恶唑产量高。异恶唑基硼酸酯，硼酸和锡烷也可以从1合成为有用的结构单元。当前的方法使我们能够通过将每个取代基引入所需位置来合成多官能化异恶唑。此外，从Triumfetta rhomboidea中分离出的triumferol的总合成仅需三个步骤即可从1实现。

DOI：

10.1002/anie.201608039
作为产物：

描述：

异噁唑-4-硼酸、频哪醇以四氢呋喃为溶剂，反应 16.0h，以4.2 g的产率得到4-异恶唑硼酸频哪醇酯

参考文献：

名称：

通过 Domino Suzuki 偶联-异恶唑碎片钯催化芳基卤的氰甲基化

摘要：

开发了一种通过钯催化反应与异恶唑-4-硼酸频哪醇酯进行氰基甲基化芳基卤化物的一锅法。从机制上讲，反应通过 (1) Suzuki 偶联、(2) 碱基诱导断裂和 (3) 去甲酰化进行，如所有假定中间体的表征所示。在优化条件下（PdCl(2)dppf、KF、DMSO/H(2)O、130 °C），广谱的芳基溴化物可以转化为芳基乙腈，产率高达 88%。

DOI：

10.1021/ja201743j

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文献信息

[EN] 2 -ARYLAMINOQUINAZOLINES FOR TREATING PROLIFERATIVE DISEASES<br/>[FR] 2 -ARYLAMINOQUINAZOLINES DESTINÉES AU TRAITEMENT DES MALADIES PROLIFÉRATIVES

申请人：NOVARTIS AG

公开号：WO2009153313A1

公开（公告）日：2009-12-23

The invention provides novel compounds that are inhibitors of PDKI. Also provided are pharmaceutical compositions including the compounds, and methods of treating proliferative diseases, such as cancers, with the compounds or composition.

这项发明提供了一种抑制PDKI的新型化合物。还提供了包括这些化合物的药物组合物，以及使用这些化合物或组合物治疗增殖性疾病，如癌症的方法。
MTA-Cooperative PRMT5 Inhibitors

申请人：Mirati Therapeutics, Inc.

公开号：US20210078994A1

公开（公告）日：2021-03-18

The present invention relates to compounds that inhibit Protein Arginine N-Methyl Transferase 5 (PRMT5) activity. In particular, the present invention relates to compounds, pharmaceutical compositions and methods of use, such as methods of treating cancer using the compounds and pharmaceutical compositions of the present invention.

本发明涉及抑制蛋白精氨酸N-甲基转移酶5（PRMT5）活性的化合物。具体而言，本发明涉及化合物、药物组合物和使用方法，例如使用本发明的化合物和药物组合物治疗癌症的方法。
[EN] CYP11A1 INHIBITORS<br/>[FR] INHIBITEURS DE CYP11A1

申请人：ORION CORP

公开号：WO2021229152A1

公开（公告）日：2021-11-18

The present invention relates to a compound of formula (I) or (II) wherein R1, R2, R3, R4, R5, R23, R24, R25, R26, R27, L, A and B are as defined in claim 1, or pharmaceutically acceptable salts thereof are disclosed. The compounds of formula (I) or (II) possess utility as cytochrome P450 monooxygenase 11A1 (CYP11A1) inhibitors. The compounds are useful as medicaments in the treatment of steroid receptor, particularly androgen receptor, dependent diseases and conditions, such as prostate cancer.

本发明涉及一种具有式（I）或（II）的化合物，其中R1、R2、R3、R4、R5、R23、R24、R25、R26、R27、L、A和B如权利要求书中所定义，或其药学上可接受的盐。式（I）或（II）的化合物具有作为细胞色素P450单加氧酶11A1（CYP11A1）抑制剂的效用。这些化合物在治疗类固醇受体，特别是雄激素受体依赖性疾病和症状，如前列腺癌中作为药物是有用的。
[EN] HETEROARYL-TRIAZOLE COMPOUNDS AS PESTICIDES<br/>[FR] COMPOSÉS HÉTÉROARYLE-TRIAZOLE UTILISÉS COMME PESTICIDES

申请人：BAYER AG

公开号：WO2021165195A1

公开（公告）日：2021-08-26

The present invention relates to novel heteroaryl-triazole compounds of the general formula (I), in which the structural elements X, Y, R1, R2, R3a, R3b, R4 and R5 have the meaning given in the description, to formulations and compositions comprising such compounds and for their use in the control of animal pests including arthropods and insects in plant protection and to their use for control of ectoparasites on animals.

本发明涉及一般式（I）的新异芳基-三唑化合物，其中结构元素X、Y、R1、R2、R3a、R3b、R4和R5的含义如描述中所给，以及包含这些化合物的配方和组合物，用于控制包括节肢动物和昆虫在内的动物害虫，用于植物保护，并用于控制动物体表寄生虫。
[EN] 3-PYRIMIDIN-4-YL-OXAZOLIDIN-2-ONES AS INHIBITORS OF MUTANT IDH<br/>[FR] 3-PYRIMIDIN-4-YL-OXAZOLIDIN-2-ONES COMME INHIBITEURS D'IDH MUTANTE

申请人：NOVARTIS AG

公开号：WO2014141104A1

公开（公告）日：2014-09-18

The invention is directed to a formula (I), or a pharmamceutically acceptable salt thereof, wherein R1, R2a, R2b and R3-R7 are herein. The invention is also directed to compositions containing a compound of formula (I) and to the use of such compounds in the inhibition of mutant IDH proteins having a neomorphic activity. The invention is further directed to the use of a compound of formula (I) in the treatment of diseases or disorders associated with such mutant IDH proteins including, but not limited to, cell-proliferation disorders, such as cancer.

这项发明涉及一种式(I)的配方，或其药用可接受的盐，其中R1、R2a、R2b和R3-R7在此处。该发明还涉及含有式(I)化合物的组合物，以及在抑制具有新型活性的突变IDH蛋白中使用这种化合物的用途。该发明还涉及在治疗与这种突变IDH蛋白相关的疾病或紊乱中使用式(I)化合物，包括但不限于细胞增殖紊乱，如癌症。

4-异恶唑硼酸频哪醇酯 | 928664-98-6

物质功能分类

分子结构分类

物化性质

计算性质

安全信息

SDS

制备方法与用途

反应信息

文献信息

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