2-氯-4-乙氧基苯硼酸 | 313545-44-7

• 物质功能分类: 化学试剂 - 有机试剂 - 硼酸
• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 中文名称: 2-氯-4-乙氧基苯硼酸
• 中文别名: 2-氯-4-异氧基苯硼酸
• 英文名称: (2-chloro-4-ethoxyphenyl)boronic acid
• 英文别名: 2-Chloro-4-ethoxyphenylboronic acid
• CAS: 313545-44-7
• 化学式: C₈H₁₀BClO₃
• mdl: MFCD02684318
• 分子量: 200.43
• InChiKey: GMFQJZUNQAJZDH-UHFFFAOYSA-N

物化性质

• 熔点：
  104-108°C
• 沸点：
  352.8±52.0 °C(Predicted)
• 密度：
  1.27±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.25
• 重原子数：
  13
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  49.7
• 氢给体数：
  2
• 氢受体数：
  3

安全信息

• 危险品标志：
  Xi
• 危险类别码：
  R36/37/38
• 海关编码：
  2931900090
• 安全说明：
  S23,S26,S36/37/39,S45
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H315,H319,H335

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
2-Chloro-4-ethoxyphenylboronic acid
Product Name:
Synonyms:

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Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.
H315: Causes skin irritation
H319: Causes serious eye irritation
H335: May cause respiratory irritation
P261: Avoid breathing dust/fume/gas/mist/vapours/spray
Wear protective gloves/protective clothing/eye protection/face protection
P280:
P305+P351+P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses if present
and easy to do – continue rinsing
P304+P340: IF INHALED: Remove victim to fresh air and keep at rest in a position comfortable for breathing
P405: Store locked up

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Section 3. Composition/information on ingredients.
2-Chloro-4-ethoxyphenylboronic acid
Ingredient name:
CAS number: 313545-44-7

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Section 4. First aid measures
Immediately wash skin with copious amounts of water for at least 15 minutes while removing
Skin contact:
contaminated clothing and shoes. If irritation persists, seek medical attention.
Eye contact: Immediately wash skin with copious amounts of water for at least 15 minutes. Assure adequate
flushing of the eyes by separating the eyelids with fingers. If irritation persists, seek medical
attention.
Inhalation: Remove to fresh air. In severe cases or if symptoms persist, seek medical attention.
Wash out mouth with copious amounts of water for at least 15 minutes. Seek medical attention.
Ingestion:

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Section 5. Fire fighting measures
In the event of a fire involving this material, alone or in combination with other materials, use dry
powder or carbon dioxide extinguishers. Protective clothing and self-contained breathing apparatus
should be worn.

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Section 6. Accidental release measures
Personal precautions: Wear suitable personal protective equipment which performs satisfactorily and meets local/state/national
standards.
Respiratory precaution: Wear approved mask/respirator
Hand precaution: Wear suitable gloves/gauntlets
Skin protection: Wear suitable protective clothing
Eye protection: Wear suitable eye protection
Methods for cleaning up: Mix with sand or similar inert absorbent material, sweep up and keep in a tightly closed container
for disposal. See section 12.
Environmental precautions: Do not allow material to enter drains or water courses.

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Section 7. Handling and storage
Handling: This product should be handled only by, or under the close supervision of, those properly qualified
in the handling and use of potentially hazardous chemicals, who should take into account the fire,
health and chemical hazard data given on this sheet.
Storage: Store in closed vessels, refrigerated.

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Section 8. Exposure Controls / Personal protection
Engineering Controls: Use only in a chemical fume hood.
Personal protective equipment: Wear laboratory clothing, chemical-resistant gloves and safety goggles.
General hydiene measures: Wash thoroughly after handling. Wash contaminated clothing before reuse.

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Section 9. Physical and chemical properties
Not specified
Appearance:
Boiling point: No data
Melting point: No data
Flash point: No data
Density: No data
Molecular formula: C8H10BClO3
Molecular weight: 200.4

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Section 10. Stability and reactivity
Conditions to avoid: Heat, flames and sparks.
Materials to avoid: Oxidizing agents.
Possible hazardous combustion products: Carbon monoxide, hydrogen chloride.

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Section 11. Toxicological information
No data.

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Section 12. Ecological information
No data.

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Section 13. Disposal consideration
Arrange disposal as special waste, by licensed disposal company, in consultation with local waste
disposal authority, in accordance with national and regional regulations.

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Section 14. Transportation information
Non-harzardous for air and ground transportation.

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Section 15. Regulatory information
No chemicals in this material are subject to the reporting requirements of SARA Title III, Section
302, or have known CAS numbers that exceed the threshold reporting levels established by SARA
Title III, Section 313.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  2-氯-4-乙氧基苯硼酸 、 (3S)-3-(6-bromo-4-oxothieno[3,2-d]pyrimidin-3-yl)-N-methyl-N-[(3S)-1-methylpyrrolidin-3-yl]pyrrolidine-1-carboxamide 在 四(三苯基膦)钯 sodium carbonate 作用下， 以 1,4-二氧六环 、 水 为溶剂， 反应 4.0h， 生成 (S)-3-(6-(2-chloro-4-ethoxyphenyl)-4-oxothieno[3,2-d]pyrimidin-3(4H)-yl)-N-methyl-N-((S)-1-methylpyrrolidin-3-yl)pyrrolidine-1-carboxamide
  参考文献：
  名称：

  Thienopyrimidinone bis-aminopyrrolidine ureas as potent melanin-concentrating hormone receptor-1 (MCH-R1) antagonists

  摘要：

  A series of thienopyrimidinone bis-aminopyrrolidine ureas were designed, synthesized, and evaluated for their ability to bind melanin-concentrating hormone receptor-1. These compounds exhibit potent binding affinity (K-i = 3 nM) and good in vitro metabolic stability. (c) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2007.02.012
• 作为产物：
  描述：

  正丁基锂 、 3-氯-4-溴苯乙醚 、 硼酸三甲酯 、 盐酸 在 氮 、 乙酸乙酯 、 sodium hydroxide 、 precipitate 作用下， 以 四氢呋喃 为溶剂， 反应 16.83h， 以to afford (2-Chloro-4-ethoxyphenyl)boronic acid的产率得到2-氯-4-乙氧基苯硼酸
  参考文献：
  名称：

  Substituted heterocycle fused gamma-carbolines

  摘要：

  本发明涉及由结构式（I）表示的某些新化合物或其药学上可接受的盐形式，其中R1、R5、R6a、R6b、R7、R8、R9、X、b、k、m和n以及虚线在本文中描述。本发明还涉及包含这些新化合物作为活性成分的药物制剂以及利用这些新化合物及其制剂治疗某些疾病。本发明的化合物是5-羟色胺激动剂和拮抗剂，可用于控制或预防中枢神经系统疾病，包括肥胖症、焦虑症、抑郁症、精神病、精神分裂症、睡眠障碍、性功能障碍、偏头痛、头痛相关疾病、社交恐惧症以及胃肠道疾病，如胃肠道运动功能障碍。

  公开号：

  US06713471B1

文献信息

• [EN] BENZIMIDAZOLE DERIVATIVES<br/>[FR] DÉRIVÉS DE BENZIMIDAZOLE
  申请人：HOFFMANN LA ROCHE

  公开号：WO2021209484A1

  公开（公告）日：2021-10-21

  The invention relates to a compound of formula (I) wherein R1-R4 are as defined in the description and in the claims. The compound of formula (I) can be used as a medicament.

  本发明涉及一种式为（I）的化合物，其中R1-R4如说明书和权利要求中所定义。该式（I）的化合物可用作药物。
• Structure-guided discovery of selective methionyl-tRNA synthetase inhibitors with potent activity against <i>Trypanosoma brucei</i>
  作者：Zhongsheng Zhang、Ximena Barros-Álvarez、J. Robert Gillespie、Ranae M. Ranade、Wenlin Huang、Sayaka Shibata、Nora M. R. Molasky、Omeed Faghih、Aisha Mushtaq、Robert K. M. Choy、Eugenio de Hostos、Wim G. J. Hol、Christophe L. M. J. Verlinde、Frederick S. Buckner、Erkang Fan

  DOI：10.1039/d0md00057d

  日期：——

  structures of Trypanosoma brucei methionyl-tRNA synthetase (TbMetRS) bound to inhibitors, we designed, synthesized, and evaluated two series of novel TbMetRS inhibitors targeting this parasite enzyme. One series has a 1,3-dihydro-imidazol-2-one containing linker, the other has a rigid fused aromatic ring in the linker. For both series of compounds, potent inhibition of parasite growth was achieved with

  基于与抑制剂结合的布鲁氏锥虫蛋氨酸-tRNA合成酶（Tb MetRS）的晶体结构，我们设计，合成和评估了针对该寄生虫酶的两种新型Tb MetRS抑制剂。一个系列具有包含1,3-二氢-咪唑-2-的接头，另一个系列在接头中具有刚性的稠合芳环。对于这两种化合物，当EC 50 <10 nM时，都可以有效抑制寄生虫的生长，并且大多数化合物对CC 50的哺乳动物细胞均表现出较低的一般毒性。s> 20 000 nM。还使用基于细胞的线粒体蛋白质合成测定法评估了对人类线粒体甲硫氨酸tRNA合成酶的选择性，并实现了20-200倍的选择性。这些抑制剂在血脑屏障上的渗透性较差，因此有必要进一步努力优化用于晚期人类非洲锥虫病的化合物。
• BENZOIC ACID DERIVATIVES
  申请人：Gillespie Paul

  公开号：US20130079346A1

  公开（公告）日：2013-03-28

  There are disclosed are compounds of the formula: wherein R1 and R2 are as disclosed herein, which are eIF4E inhibitors useful in the treatment of cancers. Also disclosed are compositions comprising the compounds, as well as methods of treating cancer using the compounds.

  公开了以下式子的化合物：其中R1和R2如本文所述，这些化合物是治疗癌症的eIF4E抑制剂。还公开了包含这些化合物的组合物，以及使用这些化合物治疗癌症的方法。
• Benzoic acid derivatives
  申请人：Gillespie Paul

  公开号：US09073881B2

  公开（公告）日：2015-07-07

  There are disclosed are compounds of the formula: wherein R1 and R2 are as disclosed herein, which are eIF4E inhibitors useful in the treatment of cancers. Also disclosed are compositions comprising the compounds, as well as methods of treating cancer using the compounds.

  公开了以下式子的化合物：其中R1和R2如此处所述，这些化合物是治疗癌症的eIF4E抑制剂。此外，还公开了包含这些化合物的组合物，以及使用这些化合物治疗癌症的方法。
• Synthesis and structure–activity relationships of biarylcarboxamide bis-aminopyrrolidine urea derived small-molecule antagonists of the melanin-concentrating hormone receptor-1 (MCH-R1)
  作者：Martin W. Rowbottom、Troy D. Vickers、Brian Dyck、Junko Tamiya、Mingzhu Zhang、Liren Zhao、Jonathan Grey、David Provencal、David Schwarz、Christopher E. Heise、Monica Mistry、Andrew Fisher、Teresa Dong、Tao Hu、John Saunders、Val S. Goodfellow

  DOI：10.1016/j.bmcl.2005.05.015

  日期：2005.7

  A novel series of bis-aminopyrrolidine ureas containing either a 4-biphenylcarboxmide or 5-phenyl-2-thiophenecarboxamide group have been identified as potent and functional antagonists of the melanin-concentrating hormone receptor-1. Syntheses and SAR are described, which led to the discovery of compounds with high binding affinity (K-i = 1 nM) for the receptor. Preliminary in vitro metabolic stability data are also reported for key compounds. (c) 2005 Elsevier Ltd. All rights reserved.