4-苄氧基-3-甲基苯硼酸 | 338454-30-1

• 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: 4-苄氧基-3-甲基苯硼酸
• 中文别名: 4-苄氧基-3-甲基苯基硼酸；3-甲基-4-苄氧基苯硼酸
• 英文名称: (4-(benzyloxy)-3-methylphenyl)boronic acid
• 英文别名: [4-(benzyloxy)-3-methylphenyl]boronic acid；4-Benzyloxy-3-methylphenylboronic acid；4-benzyloxy-3-methyl-phenylboron acid；(3-methyl-4-phenylmethoxyphenyl)boronic acid
• CAS: 338454-30-1
• 化学式: C₁₄H₁₅BO₃
• 分子量: 242.082
• InChiKey: QPXFEWQLALNXEZ-UHFFFAOYSA-N

物化性质

• 熔点：
  102-106
• 沸点：
  431.6±55.0 °C(Predicted)
• 密度：
  1.17±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.25
• 重原子数：
  18
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.14
• 拓扑面积：
  49.7
• 氢给体数：
  2
• 氢受体数：
  3

安全信息

• 危险等级：
  IRRITANT
• 安全说明：
  S26,S36
• 海关编码：
  2931900090
• 危险品标志：
  Xn,Xi
• 危险类别码：
  R26
• 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
4-Benzyloxy-3-methylphenylboronic 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.
4-Benzyloxy-3-methylphenylboronic acid
Ingredient name:
CAS number: 338454-30-1

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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.

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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: C14H15BO3
Molecular weight: 242.1

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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.

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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：

  4-苄氧基-3-甲基苯硼酸 在 sodium carbonate 、 potassium carbonate 、 三氟乙酸 作用下， 以 二氯甲烷 、 N,N-二甲基甲酰胺 、 乙腈 为溶剂， 反应 4.0h， 生成 methyl 2-(2-(4-(benzyloxy)-3-methylphenyl)-7,8-dihydro-1,6-naphthyridin-6(5H)-yl)acetate
  参考文献：
  名称：

  [EN] FUSED HETEROCYCLIC COMPOUNDS AS S1P MODULATORS
  [FR] COMPOSÉS HÉTÉROCYCLIQUES CONDENSÉS À TITRE DE MODULATEURS DE S1P

  摘要：

  这项发明涉及杂环化合物作为S1P调节剂，包括这种化合物的药物组合物，以及在治疗、缓解或预防由S1P受体介导的疾病或紊乱中的用途。

  公开号：

  WO2017036978A1
• 作为产物：
  描述：

  2-苄氧基-5-溴甲苯 在 正丁基锂 、 硼酸三甲酯 、 盐酸 、 水 作用下， 以 四氢呋喃 、 正己烷 为溶剂， 反应 0.67h， 以65%的产率得到4-苄氧基-3-甲基苯硼酸
  参考文献：
  名称：

  Substituted 5-benzyl-2,4-diaminopyrimidines

  摘要：

  该发明涉及通式（A）中的取代5-苄基-2,4-二氨基嘧啶，其中R1为C2-C3烷基，R2为杂环烷基、苯基或萘基，由其中一个C原子连接，R3为C2-C6烷基、烯基、环烷基、环烷基烷基、杂环烷基烷基、烷基磺酰基、环烷基磺酰基、环烷基烷基磺酰胺基、杂环烷基磺酰基、杂环烷基烷基磺酰基或二烷基磺酰胺基；其中烷基、环烷基和烯基可以单独或组合带有最多6个碳原子，可以带有最多6个环成员杂环地，单独或组合，且基团R2和R3可以被取代；以及化合物的酸盐。该发明还涉及一种制备上述5-苄基-2,4-二氨基嘧啶的方法，中间体产物，相应药物以及将5-苄基-2,4-二氨基嘧啶用作药物制剂的用途。这些产品具有抗生素特性，可用于对抗或预防传染病。

  公开号：

  US06821980B1

文献信息

• SOLUBLE GUANYLATE CYCLASE ACTIVATORS
  申请人：Tan John Q.

  公开号：US20130210798A1

  公开（公告）日：2013-08-15

  This inventions relates to compounds having the structure Formula I and pharmaceutically acceptable salts thereof which are soluble guanylate cyclase activators. The compounds are useful for treatment or prevention of cardiovascular diseases, endothelial dysfunction, diastolic dysfunction, atherosclerosis, hypertension, pulmonary hypertension, angina pectoris, thromboses, restenosis, myocardial infarction, strokes, cardiac insufficiency, pulmonary hypertonia, erectile dysfunction, asthma bronchiale, chronic kidney insufficiency, diabetes, or cirrhosis of the liver.

  这项发明涉及具有结构式I的化合物及其可接受的药用盐，这些化合物是可溶性鸟苷酸环化酶激活剂。这些化合物对于治疗或预防心血管疾病、内皮功能障碍、舒张功能障碍、动脉粥样硬化、高血压、肺动脉高压、心绞痛、血栓形成、再狭窄、心肌梗死、中风、心脏功能不全、肺动脉高压、勃起功能障碍、支气管哮喘、慢性肾功能不全、糖尿病或肝硬化方面是有用的。
• Substituted 5-benzyl-2,4-diaminopyrimidines
  申请人：Basilea Pharmaceutica AG

  公开号：US06821980B1

  公开（公告）日：2004-11-23

  The invention relates to substituted 5-benzyl-2,4-diaminopyrimidines of general formula (A) wherein R1 is C2-C3 alkyl an R2 is heterocyclyl, phenyl or naphthyl, bonded by one of its C-atoms and R3 is C2-C6 alkyl, alkenyl, cycloalkyl, cycloalkylalkyl, heterocyclylalkyl, alkylsulfonyl, cycloalkylsulfonyl, cycloalkylalkylsulfamoyl, heterocyclysylfonyl, heterocyclylalkylsulfonyl or dialkylsulfamoyl; wherein alkyl, cycloalkyl and alyenyl can carry up to 6 carbon atoms alone or in compositions and can carry up to 6 ring members heterocyclically, alone, or in compositions and the groups R2 and R3 can be substituted; and to acid addition salts of compounds. The invention also relates to a method for producing the above 5-benzyl-2,4-diaminopyrimidines, to the intermediate. products that are produced, to corresponding medicaments and to the use of 5-benzyl-2,4-diaminopyrimidines as medicinal preparations. The products have antibiotic properties and are useful for combating or preventing infectious diseases.

  该发明涉及通式（A）中的取代5-苄基-2,4-二氨基嘧啶，其中R1为C2-C3烷基，R2为杂环烷基、苯基或萘基，由其中一个C原子连接，R3为C2-C6烷基、烯基、环烷基、环烷基烷基、杂环烷基烷基、烷基磺酰基、环烷基磺酰基、环烷基烷基磺酰胺基、杂环烷基磺酰基、杂环烷基烷基磺酰基或二烷基磺酰胺基；其中烷基、环烷基和烯基可以单独或组合带有最多6个碳原子，可以带有最多6个环成员杂环地，单独或组合，且基团R2和R3可以被取代；以及化合物的酸盐。该发明还涉及一种制备上述5-苄基-2,4-二氨基嘧啶的方法，中间体产物，相应药物以及将5-苄基-2,4-二氨基嘧啶用作药物制剂的用途。这些产品具有抗生素特性，可用于对抗或预防传染病。
• [EN] FUSED HETEROCYCLIC COMPOUNDS AS S1P MODULATORS<br/>[FR] COMPOSÉS HÉTÉROCYCLIQUES CONDENSÉS À TITRE DE MODULATEURS DE S1P
  申请人：ABBVIE INC

  公开号：WO2017036978A1

  公开（公告）日：2017-03-09

  The invention relates to heterocyclic compounds as S1P modulators, pharmaceutical compositions comprising such compounds, and uses thereof in the treatment, alleviation or prevention of diseases or disorders mediated by an S1P receptor.

  这项发明涉及杂环化合物作为S1P调节剂，包括这种化合物的药物组合物，以及在治疗、缓解或预防由S1P受体介导的疾病或紊乱中的用途。
• Thermotropic and Lyotropic Liquid Crystalline Phases of Rigid Aromatic Amphiphiles
  作者：Marius Kölbel、Tom Beyersdorff、Carsten Tschierske、Siegmar Diele、Jens Kain

  DOI：10.1002/1521-3765(20001016)6:20<3821::aid-chem3821>3.0.co;2-8

  日期：2000.10.16

  Rodlike amphiphilic molecules that contain exclusively aromatic building-blocks and no flexible alkyl chains have been synthesized and their mesomorphic properties investigated. These novel compounds bear diol head groups of different size (2,3-dihydroxypropyloxy or 5,6-dihydroxy-3-oxahexyloxy groups) at one end of a biphenyl unit, various aromatic segments (banzyloxy, 4-, 3-, or 2-methylbenzyloxy, phenoxy groups) at the other, and additional methyl substituents in different positions. They were synthesized by using Suzuki cross-coupling reactions as the key steps. Their thermotropic mesomorphism was investigated by means of polarized light optical microscopy, differential scanning calorimetry, and, for enantiotropic phases, by X-ray scattering. The liquid crystallinity of this class of compounds is influenced by protic solvents, such as water and glycerol. Dependent on the temperature and the solvent content, different S-A phases were found. Several mesophases resulting from the frustration of these layer structures (e.g., different columnar phases, optical isotropic mesophases, and nematic phases) were also present. The smectic phases have different degrees of intercalation (S-Ad, S-A2) The columnar phases are supposed to be ribbon structures that result from the collapse of the smectic layers. They occur in some pure compounds or they are induced upon the addition of protic solvents. The particular phase sequences of the different compounds depend mainly on the position of the methyl substituents at the biphenyl cores and are largely determined by the degree of intercalation of the aromatic cores.