4 - (叔丁氧基甲基)苯硼酸 | 1024017-53-5

• 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 - 苯和取代衍生物
• 中文名称: 4 - (叔丁氧基甲基)苯硼酸
• 中文别名: 4-(叔丁氧基甲基)苯硼酸；4-（叔丁氧基甲基）苯基硼酸；4-叔丁氧基甲基苯硼酸
• 英文名称: (4-(tert-butoxymethyl)phenyl)boronic acid
• 英文别名: 4-tert-Butoxymethylphenylboronic acid；[4-[(2-methylpropan-2-yl)oxymethyl]phenyl]boronic acid
• CAS: 1024017-53-5
• 化学式: C₁₁H₁₇BO₃
• 分子量: 208.065
• InChiKey: SWBBCXVELDRAPH-UHFFFAOYSA-N

物化性质

• 沸点：
  325.5±44.0 °C(Predicted)
• 密度：
  1.06±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.68
• 重原子数：
  15
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.45
• 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
• 危险品标志：
  Xi,Xn
• 危险类别码：
  R22
• 海关编码：
  2931900090
• 危险类别：
  IRRITANT
• 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

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 4-tert-Butoxymethylphenylboronic acid
Synonyms:

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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-tert-Butoxymethylphenylboronic acid
CAS number: 1024017-53-5

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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: C11H17BO3
Molecular weight: 208.1

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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 - (叔丁氧基甲基)苯硼酸 、 (2E)-3-(2-((tosylimino)methyl)phenyl)allyl acetate 在 potassium phosphate 、 C₄₄H₄₄Cl₂O₂P₂Pd₂ 、 barium(II) oxide 作用下， 以 甲苯 为溶剂， 反应 12.0h， 以66%的产率得到(+/-)-cis-1-(4-(tert-butoxymethyl)phenyl)-2-tosyl-3-vinylisoindoline
  参考文献：
  名称：

  钯催化的级联反应合成取代的二氢吲哚

  摘要：

  然后将丙烯酸酯环化：已开发出钯（II）催化的级联序列，以提供高度非对映异构体富集的顺-1-芳基-3-乙烯基异吲哚啉（请参见方案）。该方法使用可商购获得的芳基硼酸和含有多种电子富集，中性或不良芳族基团的环硼氧烷化合物。Ts = 4-甲苯磺酰基

  DOI：

  10.1002/anie.201008160

文献信息

• ANTI-VIRAL COMPOUNDS, COMPOSITIONS, AND METHODS OF USE
  申请人：Leivers Martin Robert

  公开号：US20090226398A1

  公开（公告）日：2009-09-10

  Disclosed are compounds and compositions of Formula (I), pharmaceutically acceptable salts and solvates thereof, and their preparation and uses for treating viral infections mediated at least in part by a virus in the Flaviviridae family of viruses.

  披露了公式(I)的化合物和组合物、药物可接受的盐和溶剂化物，以及它们的制备和使用，用于治疗至少部分由黄病毒科病毒家族中的病毒介导的病毒感染。
• BICYCLIC NITROGEN-CONTAINING HETEROCYCLIC COMPOUNDS
  申请人：Atobe Masakazu

  公开号：US20100029733A1

  公开（公告）日：2010-02-04

  A nitrogen-containing bicyclic heterocyclic compound represented by the following formula (1) is provided. When the compound or a salt thereof is administered to a human being or an animal, the compound has a strong antagonistic action against EP1 receptors, and is useful, for example, as an active ingredient of a medicine for the prevention and/or treatment of overactive bladder. The compound is also useful as an active ingredient of a medicine for the prevention and/or treatment of symptoms such as frequency urinary, urinary urgency, or urinary incontinence.

  提供一种由以下式（1）表示的含氮双环杂环化合物。当该化合物或其盐被用于人类或动物时，该化合物对EP1受体具有强烈的拮抗作用，并且可用作预防和/或治疗膀胱过度活跃的药物的活性成分。该化合物还可用作预防和/或治疗频繁排尿、尿急或尿失禁等症状的药物的活性成分。
• Novel Rhein Analogues as Potential Anticancer Agents
  作者：Xiaochuan Yang、Guojing Sun、Chunhao Yang、Binghe Wang

  DOI：10.1002/cmdc.201100384

  日期：2011.12.9

  Two series of rhein analogues were synthesized with modification at the 3‐position. Their cytotoxicities were evaluated using an MTT assay. Among all the compounds synthesized, one compound showed the best potency, with an IC50 value of 2.7 μM against the HeLa cell line and 0.6 μM against the MOLT4 cell line.

  合成了两个系列的大黄酸类似物，并在3位进行了修饰。使用MTT测定法评估它们的细胞毒性。在所有合成的化合物，一种化合物显示出最好的效力，与IC 50值的2.7μ中号对HeLa细胞系和0.6μ中号靠在MOLT4细胞系。
• Hydrophobic substituents on isatin derivatives enhance their inhibition against bacterial peptidoglycan glycosyltransferase activity
  作者：Yong Wang、Wing-Lam Cheong、Zhiguang Liang、Lok-Yan So、Kin-Fai Chan、Pui-Kin So、Yu Wai Chen、Wing-Leung Wong、Kwok-Yin Wong

  DOI：10.1016/j.bioorg.2020.103710

  日期：2020.4

  small molecule inhibitor to the hydrophobic region of the membrane-bound bacterial cell wall synthesis enzyme and the plasma membrane. In the present study, a total of 20 new amphiphilic compounds were systematically designed and the relationship between molecular hydrophobicity and the antibacterial activity by targeting at PGT was demonstrated. The in vitro lipid II transglycosylation inhibitory effects

  Moenomycin A是著名的肽聚糖糖基转移酶（PGT）天然产物抑制剂，是一种两亲性大分子，分子量为1583 g / mol，作为药物的生物利用度相对较差。在寻找针对该酶的具有高抑制能力的小分子配体时，我们发现向细菌PGT的基于伊斯汀的抑制剂中添加疏水基团可显着改善其对酶的抑制作用以及其抗菌活性。酶促抑制作用的改善可归因于小分子抑制剂与膜结合细菌细胞壁合成酶和质膜的疏水区更好的结合。在目前的研究中，总共系统地设计了20种新的两亲化合物，并证明了针对PGT的分子疏水性与抗菌活性之间的关系。的研究了化合物II对脂质体E. coli PBP1b和MIC的体外脂质II转糖基化抑制作用（IC 50）。优化的结果包括对MSSA，MRSA 6微克/毫升的MIC值，枯草芽孢杆菌和12微克/ mL的大肠杆菌用靛红衍生物得到5米其具有335克/摩尔的分子量。
• [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：WO2017006261A1

  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.

  揭示了一种I式化合物，包括药用可接受的盐，包括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或艾滋病的患者中的用途。