4-甲基-3-(4,4,5,5-四甲基-1,3,2-二氧硼烷)-苯甲酸甲酯 | 882679-40-5

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 4-甲基-3-(4,4,5,5-四甲基-1,3,2-二氧硼烷)-苯甲酸甲酯
• 中文别名: 4-甲基-3-(4,4,5,5-四甲基-1,3,2-二氧杂环戊硼烷-2-基)苯甲酸甲酯
• 英文名称: methyl 4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
• CAS: 882679-40-5
• 化学式: C₁₅H₂₁BO₄
• 分子量: 276.14
• InChiKey: HAPIXNBOBZHNCA-UHFFFAOYSA-N

物化性质

• 沸点：
  383.1±35.0 °C(Predicted)
• 密度：
  1.07±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.08
• 重原子数：
  20
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.53
• 拓扑面积：
  44.8
• 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,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H335
• 储存条件：
  室温且干燥

SDS

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SECTION 1: Identification of the substance/mixture and of the company/undertaking
Product identifiers
Product name : 5-(Methoxycarbonyl)-2-Methylphenylboronic Acid
Pinacol Ester
: BML00283
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.

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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.
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.

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SECTION 3: Composition/information on ingredients
Substances
Molecular weight : 276,14 g/mol
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
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
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.

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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.
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
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.

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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.
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

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  4-甲基-3-(4,4,5,5-四甲基-1,3,2-二氧硼烷)-苯甲酸甲酯 在 N-溴代丁二酰亚胺(NBS) 、 偶氮二异丁腈 作用下， 反应 4.0h， 以95%的产率得到methyl 4-(bromomethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
  参考文献：
  名称：

  TRICYCLIC COMPOUND AND USE THEREOF

  摘要：

  公开号：

  EP2963027B1
• 作为产物：
  描述：

  3-溴-4-甲基苯甲酸 在 正丁基锂 、 硫酸 、 对甲苯磺酸 作用下， 以 四氢呋喃 、 甲苯 为溶剂， 反应 50.0h， 生成 4-甲基-3-(4,4,5,5-四甲基-1,3,2-二氧硼烷)-苯甲酸甲酯
  参考文献：
  名称：

  [EN] BORON-CONTAINING DIACYLHYDRAZINES
  [FR] DIACYLHYDRAZINES CONTENANT DU BORE

  摘要：

  公开号：

  WO2014144380A8

文献信息

• 1,1′-联苯-2,6-二酚类化合物及其应用
  申请人：福建省中科生物股份有限公司

  公开号：CN112500293B

  公开（公告）日：2022-10-18

  本发明公开了1,1'‑联苯‑2，6‑二酚类化合物及其应用，1,1'‑联苯‑2，6‑二酚类化合物为新的化合物，其具备良好的生物活性。通过体外肿瘤细胞活性实验的方法，发现其对肿瘤细胞增殖具有抑制活性，具备开发抗肿瘤药物的潜力。
• [EN] HETEROCYCLIC MODULATORS OF LIPID SYNTHESIS AND COMBINATIONS THEREOF<br/>[FR] MODULATEURS HÉTÉROCYCLIQUES DE LA SYNTHÈSE DES LIPIDES ET COMBINAISONS EN CONTENANT
  申请人：3 V BIOSCIENCES INC

  公开号：WO2015095767A1

  公开（公告）日：2015-06-25

  Heterocyclic modulators of lipid synthesis are provided as well as pharmaceutically acceptable salts thereof; pharmaceutical compositions comprising such compounds; and methods of treating conditions characterized by disregulation of a fatty acid synthase pathway by the administration of such compounds and combinations of such compounds and other therapeutic agents.

  提供了杂环调节剂脂质合成以及其药用盐；包括这些化合物的药物组合物；以及通过给予这些化合物和其他治疗剂的组合来治疗脂肪酸合酶途径失调症状的方法。
• Design and Discovery of <i>N</i>-(2-Methyl-5′-morpholino-6′-((tetrahydro-2<i>H</i>-pyran-4-yl)oxy)-[3,3′-bipyridin]-5-yl)-3-(trifluoromethyl)benzamide (RAF709): A Potent, Selective, and Efficacious RAF Inhibitor Targeting RAS Mutant Cancers
  作者：Gisele A. Nishiguchi、Alice Rico、Huw Tanner、Robert J. Aversa、Benjamin R. Taft、Sharadha Subramanian、Lina Setti、Matthew T. Burger、Lifeng Wan、Victoriano Tamez、Aaron Smith、Yan Lou、Paul A. Barsanti、Brent A. Appleton、Mulugeta Mamo、Laura Tandeske、Ina Dix、John E. Tellew、Shenlin Huang、Lesley A. Mathews Griner、Vesselina G. Cooke、Anne Van Abbema、Hanne Merritt、Sylvia Ma、Kalyani Gampa、Fei Feng、Jing Yuan、Yingyun Wang、Jacob R. Haling、Sepideh Vaziri、Mohammad Hekmat-Nejad、Johanna M. Jansen、Valery Polyakov、Richard Zang、Vijay Sethuraman、Payman Amiri、Mallika Singh、Emma Lees、Wenlin Shao、Darrin D. Stuart、Michael P. Dillon、Savithri Ramurthy

  DOI：10.1021/acs.jmedchem.6b01862

  日期：2017.6.22

  cells. To date, many small molecule approaches are under investigation to target CRAF, yet kinase-selective and cellular potent inhibitors remain challenging to identify. Herein, we describe 14 (RAF709) [Aversa, Biaryl amide compounds as kinase inhibitors and their preparation. WO 2014151616, 2014], a selective B/C RAF inhibitor, which was developed through a hypothesis-driven approach focusing on drug-like

  RAS致癌基因已涉及超过30％的人类癌症，均代表高度未满足的医疗需求。在基因工程小鼠模型和人类肿瘤细胞中已经建立了对KRAS突变肿瘤中对CRAF激酶的精确依赖性。迄今为止，许多针对CRAF的小分子方法正在研究中，但是激酶选择性抑制剂和细胞有效抑制剂的鉴定仍然具有挑战性。在此，我们描述14（RAF709）[Aversa，联芳酰胺化合物作为激酶抑制剂及其制备方法。WO 2014151616， [2014]，一种选择性的B / C RAF抑制剂，通过假设驱动的方法开发，该方法侧重于药物样特性。在药物化学研究中遇到的一个关键挑战是在KRAS突变肿瘤细胞系中保持良好的溶解度和有效的细胞活性（pMEK的抑制和增殖）之间的平衡。我们研究了铅分子7的小分子晶体结构，并假设破坏晶体堆积会提高溶解度，从而导致从N-甲基吡啶酮转变为四氢吡喃基氧基-吡啶衍生物。在KRAS突变异种移植模型中，有14种被证明是可溶的，激酶选择性的和有效的。
• [EN] HETEROCYCLIC MODULATORS OF LIPID SYNTHESIS<br/>[FR] MODULATEURS HÉTÉROCYCLIQUES DE LA SYNTHÈSE DES LIPIDES
  申请人：3 V BIOSCIENCES INC

  公开号：WO2014008197A1

  公开（公告）日：2014-01-09

  Heterocyclic modulators of lipid synthesis are provided as well as pharmaceutically acceptable salts thereof; pharmaceutical compositions comprising such compounds; and methods of treating conditions characterized by disregulation of a fatty acid synthase pathway by the administration of such compounds.

  提供了异环调节脂质合成的调节剂及其药用盐；包括这些化合物的药物组合物；以及通过给予这些化合物来治疗由于脂肪酸合酶途径失调而表现出的疾病的方法。
• [EN] COMPOUNDS AND COMPOSITIONS AS RAF KINASE INHIBITORS<br/>[FR] COMPOSÉS ET COMPOSITIONS COMME INHIBITEURS DE PROTÉINES KINASES
  申请人：NOVARTIS AG

  公开号：WO2016038582A1

  公开（公告）日：2016-03-17

  The present invention provides compounds of Formula (I) and (II) as described herein, and salts thereof, and therapeutic uses of these compounds for treatment of disorders associated with Raf kinase activity. The invention further provides pharmaceutical compositions comprising these compounds, and compositions comprising these compounds and a therapeutic co-agent.

  本发明提供了如下所述的化合物(I)和(II)，以及其盐，并且提供了这些化合物用于治疗与Raf激酶活性相关的疾病的治疗用途。该发明还提供了包含这些化合物的药物组合物，以及包含这些化合物和治疗协同剂的组合物。