4-(苯基甲基)苯硼酸 | 56311-13-8

• 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-(苯基甲基)苯硼酸
• 英文名称: (4-benzylphenyl)boronic acid
• CAS: 56311-13-8
• 化学式: C₁₃H₁₃BO₂
• 分子量: 212.056
• InChiKey: LPXRLRBXBWDOPK-UHFFFAOYSA-N

物化性质

• 沸点：
  384.9±45.0 °C(Predicted)
• 密度：
  1.15±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.96
• 重原子数：
  16
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.08
• 拓扑面积：
  40.5
• 氢给体数：
  2
• 氢受体数：
  2

安全信息

• 海关编码：
  2931900090
• 危险性防范说明：
  P280,P305+P351+P338
• 危险性描述：
  H302

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 4-(Phenylmethyl)phenylboronic acid
Synonyms: 4-Benzylphenylboronic acid

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Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.

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Section 3. Composition/information on ingredients.
Ingredient name: 4-(Phenylmethyl)phenylboronic acid
CAS number: 56311-13-8

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Section 4. First aid measures
Skin contact: Immediately wash skin with copious amounts of water for at least 15 minutes while removing
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.
Ingestion: Wash out mouth with copious amounts of water for at least 15 minutes. Seek medical attention.

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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.
Store in closed vessels.
Storage:

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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
Appearance: Not specified
Boiling point: No data
No data
Melting point:
Flash point: No data
Density: No data
Molecular formula: C13H13BO2
Molecular weight: 212.1

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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-(苯基甲基)苯硼酸 在 potassium phosphate 、 N-溴代丁二酰亚胺(NBS) 、 palladium diacetate 、 三苯基膦 、 过氧化苯甲酰 作用下， 以 四氯化碳 、 乙腈 为溶剂， 反应 53.33h， 生成 4-(α-bromobenzyl)biphenyl
  参考文献：
  名称：

  一种联苯苄唑中间体及联苯苄唑的合成方法

  摘要：

  本申请涉及药物合成领域，公开了一种联苯苄唑中间体及联苯苄唑的合成方法，联苯苄唑中间体的合成方法包括：保护气体保护下，搅拌加入含R2的溴代芳烃、三苯基膦、醋酸钯、反应碱溶液和第一反应溶剂，升温至55～60℃；加入含R1的苯硼酸衍生物，升温至75～82℃；趁热压滤得滤液；所述滤液旋蒸至干后层析柱分离得固体，对所述固体进行重结晶，得到所述联苯苄唑中间体。本申请中采用Suzuki‑Miyaura反应合成中间体，可以减少了合成步骤，且降低了合成难度。

  公开号：

  CN116023209A
• 作为产物：
  描述：

  4-溴二苯基甲烷 生成 4-(苯基甲基)苯硼酸
  参考文献：
  名称：

  Ivanova,E.A. et al., Journal of general chemistry of the USSR, 1975, vol. 45, p. 773 - 776

  摘要：

  DOI：

文献信息

• [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。
• [EN] TETRAHYDRONAPHTHYL- PIPERAZINES AS 5-HT1B ANTAGONISTS, INVERSE AGONISTS AND PARTIAL AGONISTS<br/>[FR] TETRAHYDRONAPHTHYLPIPER- AZINES UTILISEES EN TANT QU'AGONISTES INVERSES, AGONISTES PARTIELS ET ANTAGONISTES DE 5-HT1B
  申请人：PFIZER PROD INC

  公开号：WO2005113527A1

  公开（公告）日：2005-12-01

  The present invention relates to novel tetrahydronaphthylpiperazines derivatives, that are compounds of the formula (I) wherein R1, R2 and R6 are as defined herein, X is CH2 or O, A is a group of the formula (G1, G2, G2a, G3, G4, G5 or G6) depicted below, and D is a group of the formula (D), wherein Y, W and Z are C or N and wherein R7 is as defined herein and their salts and compositions which include selective antagonists, inverse agonists and partial agonists of serotonin 1 (5-HT1) receptors. Compounds of the invention are useful in treating or preventing depression, anxiety, obsessive compulsive disorder (OCD) and other disorders for which a 5-HT1 agonist or antagonist is indicated.

  本发明涉及新型四氢萘哌嗪衍生物，即式(I)中R1、R2和R6如本文所定义，X为CH2或O，A为下图所示的式(G1、G2、G2a、G3、G4、G5或G6)的基团，D为式(D)的基团，其中Y、W和Z为C或N，R7如本文所定义，以及它们的盐和组合物，包括选择性5-羟色胺1(5-HT1)受体的拮抗剂、逆向激动剂和部分激动剂。本发明的化合物在治疗或预防抑郁症、焦虑症、强迫症(OCD)和其他需要5-HT1激动剂或拮抗剂的疾病中具有用途。
• [EN] PYRIDIN-3-YL ACETIC ACID DERIVATIVES AS INHIBITORS OF HUMAN IMMUNODEFICIENCY VIRUS REPLICATION<br/>[FR] DÉRIVÉS DE L'ACIDE PYRIDIN-3-YL-ACÉTIQUE UTILISÉS COMME INHIBITEURS DE LA RÉPLICATION DU VIRUS DE L'IMMUNODÉFICIENCE HUMAINE
  申请人：VIIV HEALTHCARE UK (NO 5) LTD

  公开号：WO2017006281A1

  公开（公告）日：2017-01-12

  Disclosed are compounds of Formula I, including pharmaceutically acceptable salts, pharmaceutical compositions comprising the compounds, methods for making the compounds and their use in inhibiting HIV integrase and treating those infected with HIV or AIDS. (I)

  公开的是Formula I的化合物，包括药用可接受的盐，含有这些化合物的药物组合物，制备这些化合物的方法以及它们在抑制HIV整合酶和治疗感染HIV或艾滋病的人中的用途。
• Design, Synthesis, and Preclinical Profiling of GSK3739936 (BMS-986180), an Allosteric Inhibitor of HIV-1 Integrase with Broad-Spectrum Activity toward 124/125 Polymorphs
  作者：B. Narasimhulu Naidu、Manoj Patel、Brian McAuliffe、Bo Ding、Christopher Cianci、Jean Simmermacher、Susan Jenkins、Dawn D. Parker、Prasanna Sivaprakasam、Javed A. Khan、Kevin Kish、Hal Lewis、Umesh Hanumegowda、Mark Krystal、Nicholas A. Meanwell、John F. Kadow

  DOI：10.1021/acs.jmedchem.1c02169

  日期：2022.3.24

  Allosteric HIV-1 integrase inhibitors (ALLINIs) have garnered special interest because of their novel mechanism of action: they inhibit HIV-1 replication by promoting aberrant integrase multimerization, leading to the production of replication-deficient viral particles. The binding site of ALLINIs is in a well-defined pocket formed at the interface of two integrase monomers that is characterized by

  变构 HIV-1 整合酶抑制剂 (ALLINI) 因其新颖的作用机制而备受关注：它们通过促进异常整合酶多聚化来抑制 HIV-1 复制，从而导致复制缺陷型病毒颗粒的产生。ALLINI 的结合位点位于两个整合酶单体界面处形成的明确口袋中，其特征是保守残基以及残基 124 和 125 处的两个多态性氨基酸。基于吡啶的别构的设计、合成和优化这里报道了整合酶抑制剂。进行了优化，特别强调了对 124/125 多晶型物的抑制，使得设计的化合物在体外对大多数 124/125 变体显示出优异的效力。体内对有希望的临床前先导29的分析表明，它在临床前物种中表现出良好的药代动力学 (PK) 曲线，这导致预测的人体有效剂量较低。然而，大鼠毒理学研究的结果阻止了进一步发展29。
• Highly selective inhibitors of protein kinases CLK and HIPK with the furo[3,2-b]pyridine core
  作者：Václav Němec、Lukáš Maier、Benedict-Tilman Berger、Apirat Chaikuad、Stanislav Drápela、Karel Souček、Stefan Knapp、Kamil Paruch

  DOI：10.1016/j.ejmech.2021.113299

  日期：2021.4

  underexplored central pharmacophore in the area of kinase inhibitors. Herein, we report flexible synthesis of 3,5-disubstituted furo [3,2-b]pyridines that relies on chemoselective couplings of newly prepared 5-chloro-3-iodofuro [3,2-b]pyridine. This methodology allowed efficient second-generation synthesis of the state-of-the-art chemical biology probe for CLK1/2/4 MU1210, and identification of the highly

  呋喃[3,2- b ]吡啶基序代表激酶抑制剂领域相对未开发的中心药效基团。在本文中，我们报道了3,5-二取代的呋喃并[3,2-的柔性合成b ]吡啶，它依赖于新制备的5-氯-3-碘呋喃并[3,2-的化学选择性耦合b ]吡啶。这种方法可以对第二代CLK1 / 2/4 MU1210的最新化学生物学探针进行有效的第二代合成，并鉴定出本研究中介绍和表征的HIPK MU135和MU1787的高选择性抑制剂，包括HIPK2中MU135的X射线晶体结构。 化学生物学探针