4-甲基环己-1-烯基硼酸频哪醇酯 | 865869-26-7

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 硼酸衍生物
• 中文名称: 4-甲基环己-1-烯基硼酸频哪醇酯
• 英文名称: 4,4,5,5-tetramethyl-2-(4-methylcyclohex-1-en-1-yl)-1,3,2-dioxaborolane
• 英文别名: 4-methylcyclohexene-1-boronic acid pinacol ester；4,4,5,5-Tetramethyl-2-(4-methyl-1-cyclohexen-1-yl)-1,3,2-dioxaborolane；4,4,5,5-tetramethyl-2-(4-methylcyclohexen-1-yl)-1,3,2-dioxaborolane
• CAS: 865869-26-7
• 化学式: C₁₃H₂₃BO₂
• 分子量: 222.135
• InChiKey: SVHPQFUXPUDKLE-UHFFFAOYSA-N

物化性质

• 沸点：
  245.6±33.0 °C(Predicted)
• 密度：
  0.94±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.36
• 重原子数：
  16
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.85
• 拓扑面积：
  18.5
• 氢给体数：
  0
• 氢受体数：
  2

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：
  H315,H319,H335
• 储存条件：
  存储条件：2-8°C，干燥

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 4-Methyl-1-cyclohexene-1-boronic acid pinacol ester
Synonyms: 4,4,5,5-Tetramethyl-2-(4-methylcyclohex-1-enyl)-1,3,2-dioxaborolane

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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-Methyl-1-cyclohexene-1-boronic acid pinacol ester
CAS number: 865869-26-7

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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, under −20◦C.
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: C13H23BO2
Molecular weight: 222.1

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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-甲基环己-1-烯基硼酸频哪醇酯 在 (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride 、 palladium 10% on activated carbon sodium tetrahydroborate 、 copper(l) iodide 、 氢气 、 sodium carbonate 、 三乙胺 、 lithium diisopropyl amide 作用下， 以 四氢呋喃 、 甲醇 、 正庚烷 、 乙基苯 、 水 、 N,N-二甲基甲酰胺 、 乙腈 为溶剂， -77.0~92.0 ℃ 、344.75 kPa 条件下， 反应 13.0h， 生成 methyl 5-(3-amino-3-methylbut-1-ynyl)-3-[1-ethyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]thiophene-2-carboxylate
  参考文献：
  名称：

  [EN] INHIBITORS OF HEPATITIS C VIRUS POLYMERASE
  [FR] INHIBITEURS DE LA POLYMÉRASE DU VIRUS DE L'HÉPATITE C

  摘要：

  本发明提供了一种由一般式（I）表示的化合物及其药用盐，其中X、Y、R1A、R1B、R2和R3如本文中的类和子类中所定义，并包括含有这种化合物的组合物（例如，药物组合物），这些化合物可用作丙型肝炎病毒聚合酶的抑制剂，因此可用作治疗HCV感染的药物。

  公开号：

  WO2012083105A1
• 作为产物：
  描述：

  4-甲基环己酮 在 2-氯吡啶 、 chromium chloride 、 magnesium 、 4,4'-二叔丁基-2,2'-二吡啶 作用下， 以 四氢呋喃 、 二氯甲烷 为溶剂， 反应 18.17h， 生成 4-甲基环己-1-烯基硼酸频哪醇酯
  参考文献：
  名称：

  三氟甲磺酸乙烯酯和未活化芳基羧酸酯与频哪醇硼烷的铬催化选择性硼化

  摘要：

  使用频哪醇硼烷对丰富的乙烯基三氟甲磺酸酯和未活化的芳基羧酸酯进行硼酸化是通过铬催化选择性形成乙烯基和芳基硼酸酯实现的。竞争性氢化还原或烯丙基硼化反应缓慢或不发生，因此为将硼酸盐结合到烯烃和芳烃中提供了一种选择性策略。机理研究表明，σ键复分解或氧化加成机制可能被认为是酯支架断裂的原因。

  DOI：

  10.1021/acs.orglett.2c01015

文献信息

• Preparation of α-Oxygenated Ketones by the Dioxygenation of Alkenyl Boronic Acids
  作者：Aditi S. Patil、Dong-Liang Mo、Heng-Yen Wang、Daniel S. Mueller、Laura L. Anderson

  DOI：10.1002/anie.201202704

  日期：2012.7.27

  Two in two: Dioxygenation of alkenyl boronic acids has been achieved with N‐hydroxyphthalimide. The two‐step process involves etherification of an alkenyl boronic acid with N‐hydroxyphthalimide followed by a [3,3] rearrangement. The dioxygenated product can then be hydrolyzed to form either the corresponding α‐hydroxy ketone or the α‐benzoyloxy ketone.

  二分之二：N-羟基邻苯二甲酰亚胺已实现了烯基硼酸的双加氧反应。分两步进行，涉及烯基硼酸与N-羟基邻苯二甲酰亚胺的醚化，然后进行[3,3]重排。然后可以将双加氧产物水解形成相应的α-羟基酮或α-苯甲酰氧基酮。
• 绿色磷光化合物和使用该化合物的有机电致发光器件
  申请人：浙江华显光电科技有限公司

  公开号：CN109776616A

  公开（公告）日：2019-05-21

  本发明公开了绿色磷光化合物和使用该化合物的有机电致发光器件，在包括彼此顺次沉积的阳极、空穴注入层、空穴传输层、发光层、电子传输层、电子注入层和阴极的有机电致发光器件中，有机电致发光器件可以使用下式(Ⅰ)所表示的绿色磷光化合物作为发光层的掺杂剂：其中n为1或2。
• [EN] THERAPEUTIC PYRIDAZINE COMPOUNDS AND USES THEREOF<br/>[FR] COMPOSÉS THÉRAPEUTIQUES DE PYRIDAZINE ET LEURS UTILISATIONS
  申请人：GENENTECH INC

  公开号：WO2016138114A1

  公开（公告）日：2016-09-01

  The present invention relates to compounds of formula (I): (I) and salts thereof, wherein: R1-R4 have any of the values defined in the specification, and compositions and uses thereof. The compounds are useful as inhibitors of BRG1, BRM and/or PB1. Also included are pharmaceutical compositions comprising a compound of formula (I) or a pharmaceutically acceptable salt thereof, and methods of using such compounds and salts in the treatment of various BRG1-mediated disorders, BRM-mediated disorders and/or PB1-mediated disorders.

  本发明涉及式(I)的化合物及其盐，其中：R1-R4具有规范中定义的任何值，以及其组合物和用途。这些化合物可用作BRG1、BRM和/或PB1的抑制剂。还包括包含式(I)的化合物或其药学上可接受的盐的药物组合物，以及在治疗各种BRG1介导的疾病、BRM介导的疾病和/或PB1介导的疾病中使用这些化合物和盐的方法。
• [EN] SUBSTITUTED PYRAZOLE COMPOUNDS AND METHODS OF USING THEM FOR TREATMENT OF HYPERPROLIFERATIVE DISEASES<br/>[FR] COMPOSÉS PYRAZOLE SUBSTITUÉS ET LEURS PROCÉDÉS D'UTILISATION POUR LE TRAITEMENT DE MALADIES HYPERPROLIFÉRATIVES
  申请人：BANTAM PHARMACEUTICAL LLC

  公开号：WO2018102453A1

  公开（公告）日：2018-06-07

  Disclosed are compounds useful, for example, in methods of treating hyperproliferative disorders such as cancer, methods of arresting the cell cycle in cancer cells, methods of inhibiting glutathione synthesis in cancer cells, and associated compounds for use and uses in medicaments. In certain embodiments, the methods, uses and compounds are provided with reference to compounds of the structural formulae (Ia), (Ib), (Ic), (Id) and (Ie), in which R1, L1, L2, Q, L3, R3, L4, R4, L5, and R5 are as described herein. In certain embodiments, compounds disclosed herein are especially active against cancers having a mutant KRAS gene.

  本文披露了一些化合物，例如在治疗高增殖性疾病如癌症的方法中有用，用于阻止癌细胞周期的方法，用于抑制癌细胞中谷胱甘肽合成的方法，以及用于药物中的相关化合物和用途。在某些实施例中，所述方法、用途和化合物参考了结构式(Ia)、(Ib)、(Ic)、(Id)和(Ie)的化合物，其中R1、L1、L2、Q、L3、R3、L4、R4、L5和R5如本文所述。在某些实施例中，本文披露的化合物对具有突变KRAS基因的癌症特别有效。
• [EN] QUINAZOLINONE DERIVATIVES AS VIRAL POLYMERASE INHIBITORS<br/>[FR] DÉRIVÉS DE QUINAZOLINONE COMME INHIBITEURS DE POLYMÉRASE VIRALE
  申请人：BOEHRINGER INGELHEIM INT

  公开号：WO2011032277A1

  公开（公告）日：2011-03-24

  Compounds of formula I: (I) wherein X, R2, R3, R5 and R6 are defined herein, are useful as inhibitors of the hepatitis C virus NS5B polymerase.

  式I中的化合物：(I)其中X，R2，R3，R5和R6的定义如下，在抑制乙型肝炎病毒NS5B聚合酶方面是有用的。