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4-甲基-3-(4,4,5,5-四甲基-1,3,2-二氧硼烷)-苯甲腈 | 863868-32-0

中文名称
4-甲基-3-(4,4,5,5-四甲基-1,3,2-二氧硼烷)-苯甲腈
中文别名
——
英文名称
4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
英文别名
——
4-甲基-3-(4,4,5,5-四甲基-1,3,2-二氧硼烷)-苯甲腈化学式
CAS
863868-32-0
化学式
C14H18BNO2
mdl
——
分子量
243.113
InChiKey
GAEPDTKCKFRFPX-UHFFFAOYSA-N
BEILSTEIN
——
EINECS
——
  • 物化性质
  • 计算性质
  • ADMET
  • 安全信息
  • SDS
  • 制备方法与用途
  • 上下游信息
  • 反应信息
  • 文献信息
  • 表征谱图
  • 同类化合物
  • 相关功能分类
  • 相关结构分类

计算性质

  • 辛醇/水分配系数(LogP):
    2.17
  • 重原子数:
    18
  • 可旋转键数:
    1
  • 环数:
    2.0
  • sp3杂化的碳原子比例:
    0.5
  • 拓扑面积:
    42.2
  • 氢给体数:
    0
  • 氢受体数:
    3

安全信息

  • 海关编码:
    2934999090
  • 危险性防范说明:
    P261,P264,P270,P271,P280,P301+P312,P302+P352,P304+P340,P330,P363,P501
  • 危险性描述:
    H302,H312,H332

SDS

SDS:494b9c28b6bbe17a83290305c7eefeca
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Material Safety Data Sheet

Section 1. Identification of the substance
Product Name: 2-Methyl-5-cyanophenylboronic acid pinacol ester
Synonyms:

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

Section 3. Composition/information on ingredients.
Ingredient name: 2-Methyl-5-cyanophenylboronic acid pinacol ester
CAS number: 863868-32-0

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.

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.

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.

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:

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.

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: C14H18BNO2
Molecular weight: 243.1

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

Section 11. Toxicological information
No data.

Section 12. Ecological information
No data.

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.

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

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.


SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

  • 作为反应物:
    描述:
    4-甲基-3-(4,4,5,5-四甲基-1,3,2-二氧硼烷)-苯甲腈 在 bis-triphenylphosphine-palladium(II) chloride 、 四(三苯基膦)钯氢溴酸potassium hydrogencarbonatecaesium carbonate 作用下, 以 1,4-二氧六环乙醇 为溶剂, 反应 22.0h, 生成
    参考文献:
    名称:
    发现吡啶酮衍生物作为有效、选择性和口服生物可利用的腺苷 A2A 受体拮抗剂用于癌症免疫治疗
    摘要:
    最近的研究和临床证据强烈支持开发腺苷 A 2A受体 (A 2A R) 拮抗剂作为癌症免疫治疗的新方法。通过筛选我们的内部化合物库,鉴定出具有弱 A 2A R 拮抗活性的吡啶酮命中化合物 ( 1 ) 。进一步的构效关系研究揭示了一系列具有强大效力的吡啶酮衍生物。化合物38具有强大的 A 2A R 拮抗活性(IC 50 = 29.0 nM)、良好的小鼠肝微粒体代谢稳定性(t 1/2 = 86.1 分钟)和出色的口服生物利用度(F= 86.1%)。值得注意的是,38通过下调免疫抑制分子(LAG-3和TIM-3)和上调效应分子(GZMB、IFNG和IL-2)有效增强了体外 T 细胞的激活和杀伤能力。此外,38在 MC38 肿瘤模型中通过口服给药表现出优异的体内抗肿瘤活性,肿瘤生长抑制 (TGI) 为 56.0%,证明其作为癌症免疫治疗的新型 A 2A R 拮抗剂候选物的潜力。
    DOI:
    10.1021/acs.jmedchem.2c01860
  • 作为产物:
    描述:
    3-氯-4-甲基苯甲腈联硼酸频那醇酯 在 [2-[(dimethylamino-κN)methyl]phenyl-κC](tricyclohexylphosphine)(trifluoroacetato-κO-(SP-4-3)palladium) caesium carbonate 作用下, 以 1,4-二氧六环 为溶剂, 反应 4.0h, 生成 4-甲基-3-(4,4,5,5-四甲基-1,3,2-二氧硼烷)-苯甲腈
    参考文献:
    名称:
    [EN] SUBSTITUTED TRIAZOLE DERIVATIVES AS OXYTOCIN ANTAGONISTS
    [FR] DERIVES DE TRIAZOLES SUBSTITUES EN TANT QU'ANTAGONISTES DE L'OXYTOCINE
    摘要:
    本发明涉及一类具有催产素拮抗活性的取代1,2,4-三唑化合物(I)的用途,其制备方法以及含有该类抑制剂的组合物。这些抑制剂在包括性功能障碍在内的多种治疗领域具有用途,特别是早泄(P.E.)。
    公开号:
    WO2005028452A1
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文献信息

  • NAPHTHYRIDINES AS INHIBITORS OF HPK1
    申请人:Genentech, Inc.
    公开号:US20180282328A1
    公开(公告)日:2018-10-04
    Naphthyridine compounds and their use as inhibitors of HPK1 are described. The compounds are useful in treating HPK1-dependent disorders and enhancing an immune response. Also described are methods of inhibiting HPK1, methods of treating HPK1-dependent disorders, methods for enhancing an immune response, and methods for preparing the naphthyridine compounds.
    萘啶化合物及其作为HPK1抑制剂的用途被描述。这些化合物在治疗HPK1依赖性疾病和增强免疫反应方面很有用。还描述了抑制HPK1的方法、治疗HPK1依赖性疾病的方法、增强免疫反应的方法以及制备萘啶化合物的方法。
  • [EN] COMPOUNDS FOR INFLAMMATION AND IMMUNE-RELATED USES<br/>[FR] COMPOSÉS ET UTILISATIONS LIÉES AUX INFLAMMATIONS ET AU SYSTÈME IMMUNITAIRE
    申请人:SYNTA PHARMACEUTICALS CORP
    公开号:WO2013063385A1
    公开(公告)日:2013-05-02
    The invention relates to certain compounds or pharmaceutically acceptable salts, solvates, clathrates, or prodrugs thereof, that are useful as immunosuppressive agents and for treating and preventing inflammatory conditions, allergic disorders, and immune disorders.
    该发明涉及某些化合物或其药用可接受的盐、溶剂合物、包合物或前药,这些化合物可用作免疫抑制剂,用于治疗和预防炎症性疾病、过敏性疾病和免疫性疾病。
  • Sterically Directed Functionalization of Aromatic C−H Bonds:  Selective Borylation Ortho to Cyano Groups in Arenes and Heterocycles
    作者:Ghayoor A. Chotana、Michael A. Rak、Milton R. Smith
    DOI:10.1021/ja0428309
    日期:2005.8.1
    Ir-catalyzed borylations of 4-substituted benzonitriles are described. In contrast to electrophilic aromatic substitutions and directed ortho metalations, C-H activation/borylation enables functionalization at the 2-position, adjacent to the cyano group, when the 4-subsitutent is larger than cyano. When an excess of borane reagent is used, diborylation can be achieved with a single regioisomer being
    描述了 4-取代苄腈的 Ir 催化硼化。与亲电芳香取代和定向邻位金属化相反,当 4-取代基大于氰基时,CH 活化/硼酸化能够在与氰基相邻的 2-位进行官能化。当使用过量的硼烷试剂时,在某些情况下可以通过形成单一区域异构体来实现二硼化。还报道了空间定向硼酸化扩展到氰基取代的五元和六元环杂环。
  • COMPOUNDS FOR INFLAMMATION AND IMMUNE-RELATED USES
    申请人:Synta Pharmaceuticals Corp.
    公开号:US20140242099A1
    公开(公告)日:2014-08-28
    The invention relates to certain compounds or pharmaceutically acceptable salts, solvates, clathrates, or prodrugs thereof, that are useful as immunosuppressive agents and for treating and preventing inflammatory conditions, allergic disorders, and immune disorders.
    本发明涉及某些化合物或其药学上可接受的盐、溶剂合物、包合物或前药,其作为免疫抑制剂和治疗和预防炎症状况、过敏性疾病和免疫性疾病是有用的。
  • 10.1021/acs.jmedchem.4c00215
    作者:Carlino, Luca、Astles, Peter C.、Ackroyd, Bryony、Ahmed, Afshan、Chan, Christina、Collie, Gavin W.、Dale, Ian L.、O’Donovan, Daniel H.、Fawcett, Caroline、di Fruscia, Paolo、Gohlke, Andrea、Guo, Xiaoxiao、Hao-Ru Hsu, Jessie、Kaplan, Bethany、Milbradt, Alexander G.、Northall, Sarah、Petrović, Dušan、Rivers, Emma L.、Underwood, Elizabeth、Webb, Alice
    DOI:10.1021/acs.jmedchem.4c00215
    日期:——
    multidomain protein that carries histone writing and histone reading functions. To date, identifying inhibitors of the enzymatic activity of NSD2 has proven challenging in terms of potency and SET domain selectivity. Inhibition of the NSD2-PWWP1 domain using small molecules has been considered as an alternative approach to reduce NSD2-unregulated activity. In this article, we present novel computational chemistry
    组蛋白甲基转移酶核受体结合 SET 结构域 2 (NSD2) 的失调与多种血液和实体恶性肿瘤有关。 NSD2 是一种大型多结构域蛋白,具有组蛋白写入和组蛋白读取功能。迄今为止,鉴定 NSD2 酶活性抑制剂在效力和 SET 结构域选择性方面具有挑战性。使用小分子抑制 NSD2-PWWP1 结构域被认为是减少 NSD2 不受调控的活性的替代方法。在本文中,我们提出了新颖的计算化学方法,包括与机器学习 (FEP/ML) 模型耦合的自由能扰动以及虚拟筛选 (VS) 活动,以识别高亲和力 NSD2 PWWP1 结合物。通过这些活动,我们确定了迄今为止文献中报道的最有效的 NSD2-PWWP1 结合剂:化合物34 (pIC 50 = 8.2)。本文鉴定的化合物代表了研究 PWWP1 结构域抑制人 NSD2 的作用的有用工具。
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