4-羟基-3-硝基苯硼酸频那醇酯 - CAS号 1072945-08-4

计算性质

辛醇/水分配系数(LogP)：

1.6
重原子数：

19
可旋转键数：

1
环数：

2.0
sp3杂化的碳原子比例：

0.5
拓扑面积：

84.5
氢给体数：

1
氢受体数：

5

安全信息

海关编码：

2934999090

SDS

SDS：4b38f5178331cac034616fb460567077

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SECTION 1: Identification of the substance/mixture and of the company/undertaking
Product identifiers
Product name : 4-Hydroxy-3-Nitrophenylboronic Acid Pinacol Ester
: BML00134
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.

SECTION 2: Hazards identification
Classification of the substance or mixture
Not a hazardous substance or mixture according to Regulation (EC) No. 1272/2008.
This substance is not classified as dangerous according to Directive 67/548/EEC.
Label elements
The product does not need to be labelled in accordance with EC directives or respective national laws.
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.

SECTION 3: Composition/information on ingredients
Substances
Molecular weight : 265,08 g/mol
No components need to be disclosed according to the applicable regulations.

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

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

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
No special environmental precautions required.
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.

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.
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

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
No special environmental precautions required.

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

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

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.

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

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.

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

SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

作为反应物：

描述：

4-羟基-3-硝基苯硼酸频那醇酯在 1,1'-双(二苯膦基)二茂铁二氯化钯(II)二氯甲烷复合物、 potassium carbonate 作用下，以 1,4-二氧六环、水、乙腈为溶剂，反应 21.0h，生成 1-(benzyloxy)-2-nitro-4-(3,3,3-trifluoroprop-1-en-2-yl)-benzene

参考文献：

名称：

Discovery and Optimization of Salicylic Acid-Derived Sulfonamide Inhibitors of the WD Repeat-Containing Protein 5–MYC Protein–Protein Interaction

摘要：

The treatment of tumors driven by overexpression or amplification of MYC oncogenes remains a significant challenge in drug discovery. Here, we present a new strategy toward the inhibition of MYC via the disruption of the protein-protein interaction between MYC and its chromatin cofactor WD Repeat-Containing Protein 5. Blocking the association of these proteins is hypothesized to disrupt the localization of MYC to chromatin, thus disrupting the ability of MYC to sustain tumorigenesis. Utilizing a high-throughput screening campaign and subsequent structure-guided design, we identify small-molecule inhibitors of this interaction with potent in vitro binding affinity and report structurally related negative controls that can be used to study the effect of this disruption. Our work suggests that disruption of this protein-protein interaction may provide a path toward an effective approach for the treatment of multiple tumors and anticipate that the molecules disclosed can be used as starting points for future efforts toward compounds with improved drug-like properties.

DOI：

10.1021/acs.jmedchem.9b01411
作为产物：

描述：

4-溴-2-硝基苯酚、联硼酸频那醇酯在 1,1'-双(二苯膦基)二茂铁二氯化钯(II)二氯甲烷复合物、 potassium acetate 作用下，以 1,4-二氧六环为溶剂，反应 2.0h，以62%的产率得到4-羟基-3-硝基苯硼酸频那醇酯

参考文献：

名称：

[EN] ERAP1 MODULATORS
[FR] MODULATEURS ERAP1

摘要：

本发明涉及一种具有以下结构的化合物（I）或其药用可接受的盐或水合物，其中：Z是以下结构的基团（II），其中P和Q分别独立地为CR12R13；或者P和Q中的一个为NR14，另一个为CR12R13；基团X-Y为-NHSO2-或-SO2NH-；R1为H，CN或烷基；R2选自COOH和四氮唑基团；R3选自H、Cl和烷基；R4选自H和卤素；R5选自H、烷基、卤代烷基、SO2-烷基、Cl、烷氧基、OH、CN、羟基烷基、烷基硫醚、杂环芳基、环烷基、杂环烷基和卤代烷氧基；R6为H；R7选自H、CN、卤代烷基、卤素、SO2-烷基、杂环芳基、SO2NR16R17、CONR10R11和烷基，其中所述的杂环芳基可以选择地由一种或多种取代基选自烷基、卤素、烷氧基、CN、卤代烷基和羟基取代；R8选自H、烷基、卤代烷基和卤素；R9为H或卤素；R10、R11、R12、R13、R14、R16和R17各自独立地为H或烷基；R15选自烷基、卤素、烷氧基、CN、卤代烷基和羟基；m和n各自独立地为0、1、2或3。该发明的进一步方面涉及这些化合物在免疫肿瘤学领域及相关应用中的使用。

公开号：

WO2021094763A1

点击查看最新优质反应信息

文献信息

<i>Para</i>-Selective C–H Borylation of Common Arene Building Blocks Enabled by Ion-Pairing with a Bulky Countercation

作者：Madalina T. Mihai、Benjamin D. Williams、Robert J. Phipps

DOI：10.1021/jacs.9b07267

日期：2019.10.2

The selective functionalization of C–H bonds at the arene para position is highly challenging using transition metal catalysis. Iridium-catalyzed borylation has emerged as a leading technique for arene functionalization, but there are only a handful of strategies for para-selective borylation, which operate on specific substrate classes and use bespoke ligands or catalysts. We describe a remarkably

使用过渡金属催化对芳烃对位的 C-H 键进行选择性官能化是非常具有挑战性的。铱催化硼化已成为芳烃功能化的领先技术，但对位选择性硼化的策略很少，它们在特定的底物类别上运行并使用定制的配体或催化剂。我们描述了一个非常通用的协议，它导致对一些最常见的芳烃构建块（苯胺、苄胺、苯酚、苄醇）产生对位选择性，并使用标准硼酸化配体。我们的策略取决于将底物轻松转化为硫酸盐或氨基磺酸盐，其中阴离子芳烃组分与四丁基铵阳离子配对。我们假设该阳离子的大部分不利于间位 C-H 硼酸化，
[EN] ERAP1 MODULATORS<br/>[FR] MODULATEURS ERAP1

申请人：GREY WOLF THERAPEUTICS LTD

公开号：WO2021094763A1

公开（公告）日：2021-05-20

The present invention relates to a compound of formula (I), or a pharmaceutically acceptable salt or hydrate thereof, A compound of formula (I), or a pharmaceutically acceptable salt or hydrate thereof, (I) wherein: Z is a group of formula: (II) wherein P and Q are each independently CR12R13; or one of P and Q is NR14 and the other is CR12R13; the group X-Y is -NHSO2- or -SO2NH-; R1 is H, CN or alkyl; R2 is selected from COOH and a tetrazolyl group; R3 is selected from H, Cl and alkyl; R4 is selected from H and halo; R5 is selected from H, alkyl, haloalkyl, SO2-alkyl, Cl, alkoxy, OH, CN, hydroxyalkyl, alkylthio, heteroaryl, cycloalkyl, heterocycloalkyl and haloalkoxy; R6 is H; R7 is selected from H, CN, haloalkyl, halo, SO2-alkyl, heteroaryl, SO2NR16R17, CONR10R11 and alkyl, wherein said heteroaryl group is optionally substituted by one or more substituents selected from alkyl, halo, alkoxy, CN, haloalkyl and OH; R8 is selected from H, alkyl, haloalkyl and halo; R9 is H or halo; and R10, R11, R12, R13, R14, R16 and R17 are each independently H or alkyl; R15 is selected from alkyl, halo, alkoxy, CN, haloalkyl and OH; and m and n are each independently 0, 1, 2 or 3. Further aspects of the invention relate to such compounds for use in the field of immune-oncology and related applications.

本发明涉及一种具有以下结构的化合物（I）或其药用可接受的盐或水合物，其中：Z是以下结构的基团（II），其中P和Q分别独立地为CR12R13；或者P和Q中的一个为NR14，另一个为CR12R13；基团X-Y为-NHSO2-或-SO2NH-；R1为H，CN或烷基；R2选自COOH和四氮唑基团；R3选自H、Cl和烷基；R4选自H和卤素；R5选自H、烷基、卤代烷基、SO2-烷基、Cl、烷氧基、OH、CN、羟基烷基、烷基硫醚、杂环芳基、环烷基、杂环烷基和卤代烷氧基；R6为H；R7选自H、CN、卤代烷基、卤素、SO2-烷基、杂环芳基、SO2NR16R17、CONR10R11和烷基，其中所述的杂环芳基可以选择地由一种或多种取代基选自烷基、卤素、烷氧基、CN、卤代烷基和羟基取代；R8选自H、烷基、卤代烷基和卤素；R9为H或卤素；R10、R11、R12、R13、R14、R16和R17各自独立地为H或烷基；R15选自烷基、卤素、烷氧基、CN、卤代烷基和羟基；m和n各自独立地为0、1、2或3。该发明的进一步方面涉及这些化合物在免疫肿瘤学领域及相关应用中的使用。
INDAZOLE COMPOUNDS AS KINASE INHIBITORS AND METHOD OF TREATING CANCER WITH SAME

申请人：University Health Network

公开号：US20140371202A1

公开（公告）日：2014-12-18

The present teaching provide indazole compounds represented by Structural Formulae (I) or (I′) or a pharmaceutically acceptable salt thereof. Also described are pharmaceutical compositions and methods of use thereof as protein kinase inhibitors, such as TTK protein kinase, polo-like kinase 4 (PLK4) and Aurora kinases having anticancer activity against breast cancer cells, colon cancer cells, and ovarian cancer cells.

本教学提供由结构式（I）或（I'）所代表的吲唑化合物或其药学上可接受的盐。还描述了制备药物组合物和使用方法，作为蛋白激酶抑制剂，例如TTK蛋白激酶，极化样激酶4（PLK4）和极化激酶，对乳腺癌细胞，结肠癌细胞和卵巢癌细胞具有抗癌活性。
KINASE INHIBITORS AND METHOD OF TREATING CANCER WITH SAME

申请人：UNIVERISTY HEALTH NETWORKS

公开号：US20140051679A1

公开（公告）日：2014-02-20

The present teachings provide a compound represented by Structural Formula (I): or a pharmaceutically acceptable salt thereof. Also described are pharmaceutical compositions and methods of use thereof.

本文提供了一种由结构式（I）表示的化合物，或其药学上可接受的盐。还描述了这些药物组合物的制备方法和使用方法。
Discovery and Optimization of Salicylic Acid-Derived Sulfonamide Inhibitors of the WD Repeat-Containing Protein 5–MYC Protein–Protein Interaction

作者：Jonathan D. Macdonald、Selena Chacón Simon、Changho Han、Feng Wang、J. Grace Shaw、Jennifer E. Howes、Jiqing Sai、Joannes P. Yuh、Demarco Camper、Bethany M. Alicie、Joseph Alvarado、Sameer Nikhar、William Payne、Erin R. Aho、Joshua A. Bauer、Bin Zhao、Jason Phan、Lance R. Thomas、Olivia W. Rossanese、William P. Tansey、Alex G. Waterson、Shaun R. Stauffer、Stephen W. Fesik

DOI：10.1021/acs.jmedchem.9b01411

日期：2019.12.26

The treatment of tumors driven by overexpression or amplification of MYC oncogenes remains a significant challenge in drug discovery. Here, we present a new strategy toward the inhibition of MYC via the disruption of the protein-protein interaction between MYC and its chromatin cofactor WD Repeat-Containing Protein 5. Blocking the association of these proteins is hypothesized to disrupt the localization of MYC to chromatin, thus disrupting the ability of MYC to sustain tumorigenesis. Utilizing a high-throughput screening campaign and subsequent structure-guided design, we identify small-molecule inhibitors of this interaction with potent in vitro binding affinity and report structurally related negative controls that can be used to study the effect of this disruption. Our work suggests that disruption of this protein-protein interaction may provide a path toward an effective approach for the treatment of multiple tumors and anticipate that the molecules disclosed can be used as starting points for future efforts toward compounds with improved drug-like properties.

4-羟基-3-硝基苯硼酸频那醇酯 | 1072945-08-4

分子结构分类

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