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4-(3-乙基脲)苯硼酸频哪酯 | 874291-00-6

中文名称
4-(3-乙基脲)苯硼酸频哪酯
中文别名
4-(3-乙基脲)苯基硼酸频哪醇酯
英文名称
1-ethyl-3-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)urea
英文别名
1-ethyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea
4-(3-乙基脲)苯硼酸频哪酯化学式
CAS
874291-00-6
化学式
C15H23BN2O3
mdl
——
分子量
290.17
InChiKey
BYHDTZHNPIWVOP-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

物化性质

  • 熔点:
    194-196
  • 沸点:
    392℃
  • 密度:
    1.09
  • 闪点:
    191℃

计算性质

  • 辛醇/水分配系数(LogP):
    2.13
  • 重原子数:
    21
  • 可旋转键数:
    3
  • 环数:
    2.0
  • sp3杂化的碳原子比例:
    0.53
  • 拓扑面积:
    59.6
  • 氢给体数:
    2
  • 氢受体数:
    3

安全信息

  • 危险品标志:
    Xi
  • 海关编码:
    2934999090
  • 危险性防范说明:
    P261,P305+P351+P338
  • 危险性描述:
    H315,H319,H335

SDS

SDS:39563274e0cad5c7862b55e7bf7c4fc0
查看
Material Safety Data Sheet

Section 1. Identification of the substance
4-(3-Ethylureido)phenylboronic acid, pinacol ester
Product Name:
Synonyms: 1-Ethyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea

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

Section 3. Composition/information on ingredients.
4-(3-Ethylureido)phenylboronic acid, pinacol ester
Ingredient name:
CAS number: 874291-00-6

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:

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.
Storage: Store in closed vessels.

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
Not specified
Appearance:
Boiling point: No data
Melting point: No data
Flash point: No data
Density: No data
Molecular formula: C15H23BN2O3
Molecular weight: 290.2

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

上下游信息

  • 上游原料
    中文名称 英文名称 CAS号 化学式 分子量

反应信息

  • 作为反应物:
    描述:
    4-(3-乙基脲)苯硼酸频哪酯(S)-2-(2-chloro-7-methyl-6-(3-methylmorpholino)-7H-purin-8-yl)propan-2-ol四(三苯基膦)钯potassium acetate 、 sodium carbonate 作用下, 以 乙腈 为溶剂, 反应 0.25h, 以45%的产率得到(S)-1-ethyl-3-(4-(8-(2-hydroxypropan-2-yl)-7-methyl-6-(3-methylmorpholino)-7H-purin-2-yl)phenyl)urea
    参考文献:
    名称:
    A hit to lead discovery of novel N-methylated imidazolo-, pyrrolo-, and pyrazolo-pyrimidines as potent and selective mTOR inhibitors
    摘要:
    A series of N-7-methyl-imidazolopyrimidine inhibitors of the mTOR kinase have been designed and prepared, based on the hypothesis that the N-7-methyl substituent on imidazolopyrimidine would impart selectivity for mTOR over the related PI3K alpha and delta kinases. The corresponding N-Me substituted pyrrolo[3,2-d]pyrimidines and pyrazolo[4,3-d]pyrimidines also show potent mTOR inhibition with selectivity toward both PI3 alpha and delta kinases. The most potent compound synthesized is pyrazolo[4,3-d]pyrimidine 21c. Compound 21c shows a K-i of 2 nM against mTOR inhibition, remarkable selectivity (>2900x) over PI3 kinases, and excellent potency in cell-based assays. (C) 2013 Elsevier Ltd. All rights reserved.
    DOI:
    10.1016/j.bmcl.2013.07.027
  • 作为产物:
    参考文献:
    名称:
    作为PI3K/mTOR抑制剂的三环类化合物,其 制备方法和用途
    摘要:
    本发明公开的作为PI3K/mTOR抑制剂的三环类化合物,为具有以下通式(I)的化合物。其中,Ar选自芳基或杂芳基;X、Y、Z分别独立选自O、CR2R3、NR4;Q选自O、CR2R3、NR4或不存在;R1为C1至C6烷基;n选自0‑4的整数;当n≥2时,可由两个R1与吗啉环组合为并环、桥环或螺环;R2,R3选自氢、C1至C6烷基;R4选自氢、C1至C6烷基、C3至C7环烷基、杂环基、酰基、磺酰基。本发明还公开了通式(I)化合物的制备方法,其药物组合物和用途。
    公开号:
    CN104557955B
点击查看最新优质反应信息

文献信息

  • [EN] PYRIMIDINE COMPOUNDS, COMPOSITIONS AND METHODS OF USE<br/>[FR] COMPOSÉS DE PYRIMIDINE, COMPOSITIONS ET PROCÉDÉS D'UTILISATION
    申请人:GENENTECH INC
    公开号:WO2010014939A1
    公开(公告)日:2010-02-04
    Disclosed are compounds of Formula I, including steroisomers, geometric isomers, tautomers, solvates, metabolites and pharmaceutically acceptable salts thereof, that are useful in modulating PIKK related kinase signaling, e.g., mTOR, and for the treatment of diseases (e.g., cancer) that are mediated at least in part by the dysregulation of the PIKK signaling pathway (e.g., mTOR).
    揭示了公式I的化合物,包括立体异构体、几何异构体、互变异构体、溶剂合物、代谢物和其药学上可接受的盐,这些化合物在调节PIKK相关激酶信号传导方面很有用,例如mTOR,并用于治疗至少部分由PIKK信号传导途径失调引起的疾病(例如癌症)。
  • OXO-HETEROCYCLE FUSED PYRIMIDINE COMPOUNDS, COMPOSITIONS AND METHODS OF USE
    申请人:Bergeron Philippe
    公开号:US20100331305A1
    公开(公告)日:2010-12-30
    Disclosed are compounds of Formula I, including steroisomers, geometric isomers, tautomers, solvates, metabolites and pharmaceutically acceptable salts thereof, that are useful in modulating PIKK related kinase signaling, e.g., mTOR, and for the treatment of diseases (e.g., cancer) that are mediated at least in part by the dysregulation of the PIKK signaling pathway (e.g., mTOR).
    公开的是Formula I的化合物,包括立体异构体、几何异构体、互变异构体、溶剂合物、代谢物及其药学上可接受的盐,这些化合物在调节PIKK相关激酶信号传导方面很有用,例如mTOR,并用于治疗至少部分由PIKK信号传导途径失调引起的疾病(例如癌症)。
  • [EN] MECHANISTIC TARGET OF RAPAMYCIN SIGNALING PATHWAY INHIBITORS AND THERAPEUTIC APPLICATIONS THEREOF<br/>[FR] CIBLE MÉCANISTE D'INHIBITEURS DE LA VOIE DE SIGNALISATION DE LA RAPAMYCINE ET SES APPLICATIONS THÉRAPEUTIQUES
    申请人:SUZHOU KINTOR PHARMACEUTICALS INC
    公开号:WO2017219800A1
    公开(公告)日:2017-12-28
    Selective mTOR inhibitors of formulas (I)-(III), processes for their preparation, pharmaceutical compositions containing them, and their use in the treatment of diseases and disorders, arising from abnormal cell growth, functions, or behaviors mediated by an mTOR kinase and/or one or more PI3K enzyme, are provided. Such diseases and disorder include cancer, immune disorders, cardiovascular disease, viral infection, inflammation, metabolism/endocrine function disorders and neurological disorders.
    公式(I)-(III)的选择性mTOR抑制剂,其制备方法,含有它们的药物组合物,以及它们在治疗由mTOR激酶和/或一个或多个PI3K酶介导的异常细胞生长、功能或行为引起的疾病和紊乱中的用途。这些疾病和紊乱包括癌症、免疫紊乱、心血管疾病、病毒感染、炎症、代谢/内分泌功能紊乱和神经系统紊乱。
  • [EN] PYRIMIDOOXAZOCINE DERIVATIVES AS MTOR - INHIBITORS<br/>[FR] DÉRIVÉS DE PYRIMIDOOXAZOCINE UTILES COMME INHIBITEURS DE mTOR
    申请人:SANOFI SA
    公开号:WO2013111106A1
    公开(公告)日:2013-08-01
    The invention relates to bicydic heterocyclic derivatives of general formula (I) to a process for preparing them and to the therapeutic use thereof.
    这项发明涉及一般式(I)的双环杂环衍生物,涉及制备它们的过程以及它们的治疗用途。
  • 作为PI3K/mTOR抑制剂的三环类化合物,其 制备方法和用途
    申请人:上海汇伦生命科技有限公司
    公开号:CN104557955B
    公开(公告)日:2017-05-03
    本发明公开的作为PI3K/mTOR抑制剂的三环类化合物,为具有以下通式(I)的化合物。其中,Ar选自芳基或杂芳基;X、Y、Z分别独立选自O、CR2R3、NR4;Q选自O、CR2R3、NR4或不存在;R1为C1至C6烷基;n选自0‑4的整数;当n≥2时,可由两个R1与吗啉环组合为并环、桥环或螺环;R2,R3选自氢、C1至C6烷基;R4选自氢、C1至C6烷基、C3至C7环烷基、杂环基、酰基、磺酰基。本发明还公开了通式(I)化合物的制备方法,其药物组合物和用途。
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