2-乙酰基-3-噻吩硼酸 - CAS号 36155-74-5

物化性质

熔点：

120-130 °C
沸点：

393.9±52.0 °C(Predicted)
密度：

1.34±0.1 g/cm3(Predicted)

计算性质

辛醇/水分配系数(LogP)：

0.77
重原子数：

11
可旋转键数：

2
环数：

1.0
sp3杂化的碳原子比例：

0.166
拓扑面积：

85.8
氢给体数：

2
氢受体数：

4

安全信息

海关编码：

2934999090
危险性防范说明：

P261,P280,P301+P312,P302+P352,P305+P351+P338
危险性描述：

H302,H315,H319,H335

SDS

SDS：d61a062bdfeedb1e435023a5d1cf3ed2

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SECTION 1: Identification of the substance/mixture and of the company/undertaking
Product identifiers
Product name : 2-Acetyl-3-thiopheneboronic 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.
CAS-No. : 36155-74-5
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
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 - none

SECTION 3: Composition/information on ingredients
Substances
Synonyms : 2-Acetyl-3-thienylboronic acid
Formula : C6H7BO3S
Molecular Weight : 169,99 g/mol
CAS-No. : 36155-74-5
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
Carbon oxides, Sulphur oxides, 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
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.

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.
Recommended storage temperature: 2 - 8 °C
Store under inert gas.
Specific end use(s)
A part 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
The selected protective gloves have to satisfy the specifications of EU Directive 89/686/EEC and
the standard EN 374 derived from it.
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.
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.

SECTION 9: Physical and chemical properties
Information on basic physical and chemical properties
a) Appearance Form: powder
Colour: beige
b) Odour no data available
c) Odour Threshold no data available
d) pH no data available
e) Melting point/freezing Melting point/range: 120 - 130 °C
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- 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
Other decomposition products - no data available
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
PBT/vPvB assessment not available as chemical safety assessment not required/not conducted
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
For this product a chemical safety assessment was not carried out

SECTION 16: Other information
Further information
Copyright 2013 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

用途：可含有不定量的酸酐。

反应信息

作为反应物：

描述：

2-乙酰基-3-噻吩硼酸在硫酸、硝酸、一水合肼作用下，以乙醚为溶剂，反应 2.0h，生成 4-methyl-7-nitro-2H-thieno[3,2-d][1,2,3]diazaborinin-1-ol

参考文献：

名称：

Gronowitz,S.; Roos,C., Acta chemica Scandinavica. Series B: Organic chemistry and biochemistry, 1975, vol. 29, p. 990 - 998

摘要：

DOI：

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文献信息

[EN] ANTIVIRAL COMPOUNDS [FR] COMPOSÉS ANTIVIRAUX

申请人：HOFFMANN LA ROCHE

公开号：WO2014135471A1

公开（公告）日：2014-09-12

The present invention discloses compounds of Formula (I): wherein the variables in Formula (I) are defined as described herein. Also disclosed are pharmaceutical compositions containing such compounds and methods for using the compounds of Formula (I) in the prevention or treatment of HCV infection.

本发明公开了化合物的结构式（I）：其中式（I）中的变量如本文所述。还公开了含有这种化合物的药物组合物，以及使用式（I）中的化合物预防或治疗HCV感染的方法。
N,C-Disubstituted Biarylpalladacycles as Precatalysts for ppm Pd-Catalyzed Cross Couplings in Water under Mild Conditions

作者：Ruchita R. Thakore、Balaram S. Takale、Fabrice Gallou、John Reilly、Bruce H. Lipshutz

DOI：10.1021/acscatal.9b04204

日期：2019.12.6

effective palladacycle precatalyst has been identified as that containing an isopropyl group on both an aryl ring and on nitrogen, together with the ligand EvanPhos and triflate as the counterion (P13). This precatalyst is also effective in other C–C bond-forming reactions, such as Heck and Sonogashira couplings. No organic solvents were needed for these processes, while the aqueous reaction medium could be

在寻找增加胶束催化条件下在水中形成催化剂的有效性的方法时，已经研究了保拉他环的母体双芳基胺骨架特征的各种单取代和解离模式以及抗衡离子的作用，目的是减少其用量偶合反应所需的钯的百分数。选择几种含有易于获得的配体的取代的palladacycles进行评估。结果表明（1）不需要通过还原剂处理将Pd（II）盐作为Suzuki-Miyaura（SM）偶联剂的前体进行预活化；（2）相对于先前基于Pd（II）盐和配体的组合所需的Pd负载，反应可以在Pd负载约一半的条件下进行；P13）。该预催化剂在其他C–C键形成反应中也很有效，例如Heck和Sonogashira偶联。这些过程不需要有机溶剂，而水性反应介质可以循环使用几次。一锅四步的步骤涉及Suzuki-Miyaura，还原，烷基化和酰化反应，突显了这种预催化剂在最大程度地降低成本和废物产生的同时最大程度地提高合成收益的潜力。
Mechanism of Cu-Catalyzed Aryl Boronic Acid Halodeboronation Using Electrophilic Halogen: Development of a Base-Catalyzed Iododeboronation for Radiolabeling Applications

作者：John J. Molloy、Kerry M. O’Rourke、Carolina P. Frias、Nikki L. Sloan、Matthew J. West、Sally L. Pimlott、Andrew Sutherland、Allan J. B. Watson

DOI：10.1021/acs.orglett.9b00942

日期：2019.4.5

Cu-catalyzed aryl boronic acid halodeboronation using electrophilic halogen reagents is reported. Evidence is provided to show that this takes place via a boronate-driven ipso-substitution pathway and that Cu is not required for these processes to operate: general Lewis base catalysis is operational. This in turn allows the rational development of a general, simple, and effective base-catalyzed halodeboronation

报道了使用亲电子卤素试剂对铜催化的芳基硼酸卤代硼烷化反应机理的研究。提供的证据表明这是通过硼酸酯驱动的ipso取代途径发生的，并且这些过程的运行不需要Cu：一般的Lewis碱催化是可行的。这进而允许合理开发通用，简单且有效的碱催化卤代硼烷，该卤代硼烷适合制备125 I标记的SPECT应用产品。
Discovery of a potent, highly selective, and orally bioavailable inhibitor of CDK8 through a structure-based optimisation

作者：Mingfeng Yu、Yi Long、Yuchao Yang、Manjun Li、Theodosia Teo、Benjamin Noll、Stephen Philip、Shudong Wang

DOI：10.1016/j.ejmech.2021.113391

日期：2021.6

is viewed as a therapeutic target for the treatment of the disease. Accordingly, the search for small-molecule inhibitors of CDK8 is being intensified. Capitalising on our initial discovery of AU1-100, a potent CDK8 inhibitor yet with a limited degree of kinase selectivity, a structure-based optimisation was carried out, with a series of new multi-substituted pyridines rationally designed, chemically

CDK8 在多种类型的人类癌症中失调，被视为治疗该疾病的治疗靶点。因此，正在加紧寻找 CDK8 的小分子抑制剂。利用我们最初发现的 AU1-100，一种有效的 CDK8 抑制剂，但激酶选择性有限，我们进行了基于结构的优化，对一系列新的多取代吡啶进行了合理设计、化学制备和生物学评估。这种努力最终确定了42，这是一种更有效的 CDK8 抑制剂，具有优异的运动学选择性和口服生物利用度。42抗增殖作用的机制对 MV4-11 细胞进行了研究，表明该化合物可以阻止 G1 细胞周期并引发细胞凋亡。估计42的肝毒性和心脏毒性的风险较低。这些发现值得进一步研究42作为靶向癌症治疗剂。
A Suzuki-Coupling-Based Generalized Route for the Synthesis of 2-(2/3-Thienyl)cycloalk-1-ene-1-carbaldehydes as Precursors for Condensed Thienophenanthraquinones

作者：Gandhi Kar、Aparna Sarkar、Rumpa Das

DOI：10.1055/s-0036-1591499

日期：2018.2

A one-pot, simple, and general method is described for the synthesis of 2-(2/3-thienyl)cycloalk-1-ene-1-carbaldehydes by means of a Pd(0)-catalyzed Suzuki coupling reactions of 2- or 3-thienylboronic acids with 2-bromocycloalk-1-en-1-carbaldehyde derivatives.

描述了一种通过 Pd(0) 催化的 2-Suzuki 偶联反应合成 2-(2/3-thienyl)cycloalk-1-ene-1-carbaldehydes 的一锅法、简单和通用的方法。或 3-噻吩基硼酸与 2-bromocycloalk-1-en-1- 甲醛衍生物。

2-乙酰基-3-噻吩硼酸 | 36155-74-5

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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