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2-(2-甲氧基苯基)-3,4-二氢-2H-萘-1-酮 | 145962-11-4

中文名称
2-(2-甲氧基苯基)-3,4-二氢-2H-萘-1-酮
中文别名
——
英文名称
2-(2-methoxyphenyl)-3,4-dihydronaphthalen-1(2H)-one
英文别名
α-(2-methoxyphenyl)tetralone;2-(2-methoxyphenyl)-1-tetralone;2-(2-methoxyphenyl)tetralone;1(2H)-Naphthalenone, 3,4-dihydro-2-(2-methoxyphenyl)-;2-(2-methoxyphenyl)-3,4-dihydro-2H-naphthalen-1-one
2-(2-甲氧基苯基)-3,4-二氢-2H-萘-1-酮化学式
CAS
145962-11-4
化学式
C17H16O2
mdl
——
分子量
252.313
InChiKey
ZDBMQVWWQVKJHN-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

  • 沸点:
    398.5±41.0 °C(Predicted)
  • 密度:
    1.141±0.06 g/cm3(Predicted)

计算性质

  • 辛醇/水分配系数(LogP):
    3.7
  • 重原子数:
    19
  • 可旋转键数:
    2
  • 环数:
    3.0
  • sp3杂化的碳原子比例:
    0.24
  • 拓扑面积:
    26.3
  • 氢给体数:
    0
  • 氢受体数:
    2

上下游信息

  • 下游产品
    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:
    参考文献:
    名称:
    Inhibitors of Acyl CoA:Cholesterol Acyltransferase
    摘要:
    Conformational restriction of previously disclosed acyclic diphenylethyl)diphenylacetamides led to the discovery of several potent inhibitors of acyl CoA:cholesterol acyltransferase (ACAT). cis-[2-(4-Hydroxyphenyl)-1-indanyl]diphenylacetamide (4a) was the mo st potent ACAT inhibitor identified (IC50 = 0.04 mu M in an in vitro rat hepatic microsomal ACAT assay, ED(50) = 0.72 mg/kg/day in cholesterol-fed hamsters).
    DOI:
    10.1021/jm950833d
  • 作为产物:
    描述:
    2-(2-Methoxy-phenyl)-4-phenyl-butyryl chloride 在 三氯化铝 作用下, 以 二氯甲烷 为溶剂, 生成 2-(2-甲氧基苯基)-3,4-二氢-2H-萘-1-酮
    参考文献:
    名称:
    Inhibitors of Acyl CoA:Cholesterol Acyltransferase
    摘要:
    Conformational restriction of previously disclosed acyclic diphenylethyl)diphenylacetamides led to the discovery of several potent inhibitors of acyl CoA:cholesterol acyltransferase (ACAT). cis-[2-(4-Hydroxyphenyl)-1-indanyl]diphenylacetamide (4a) was the mo st potent ACAT inhibitor identified (IC50 = 0.04 mu M in an in vitro rat hepatic microsomal ACAT assay, ED(50) = 0.72 mg/kg/day in cholesterol-fed hamsters).
    DOI:
    10.1021/jm950833d
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文献信息

  • Synthesis and biological evaluation of α-aryl-α-tetralone derivatives as hepatitis C virus inhibitors
    作者:Dinesh Manvar、Talita de A. Fernandes、Jorge L.O. Domingos、Erdenechimeg Baljinnyam、Amartya Basu、Eurides F.T. Junior、Paulo R.R. Costa、Neerja Kaushik-Basu
    DOI:10.1016/j.ejmech.2015.01.057
    日期:2015.3
    The synthesis of a novel series of 1-carba-isoflavanones through the α-arylation of α-tetralones is described. Several of these compounds demonstrated potent activity and selectivity in-vitro against HCV replicon reporter cells. Compound 10 (LQB-314) exhibited the best profile being active and selective in both replicon reporter cells (IC50 1.8 μM, SI > 111 and IC50 4.3 μM, SI > 46 in Huh7/Rep-Feo1b
    描述了通过α-四氢萘酮的α-芳基化合成一系列新的1-carba-异黄烷酮。这些化合物中的几种表现出对HCV复制子报道细胞的有效活性和体外选择性。化合物10(LQB- 314)在两个复制子报告子细胞中均表现出最佳的活性和选择性(IC 50 1.8μM,SI> 111和IC 50 4.3μM,SI> 46在Huh7 / Rep-Feo1b和Huh7.5-FGR中-JC1-Rluc2A)。化合物3(LQB-307)对Huh7.5-FGR-JC1-Rluc2A复制子报告基因细胞更具效力和选择性(IC 50 1.5μM ,SI> 101.4)。
  • Synthesis of new α-Aryl-α-tetralones and α-Fluoro-α-aryl-α-tetralones, preliminary antiproliferative evaluation on drug resistant cell lines and in silico prediction of ADMETox properties
    作者:Luana G. de Souza、Eduardo J. Salustiano、Kelli M. da Costa、Angela T. Costa、Vivian M. Rumjanek、Jorge L.O. Domingos、Magdalena N. Rennó、Paulo R.R. Costa
    DOI:10.1016/j.bioorg.2021.104790
    日期:2021.5
    in moderate to good yields. These compounds were evaluated for their in vitro anti-proliferative effects against human breast cancer and leukemia cell lines with diverse profiles of drug resistance. The most promising compounds, 3b, 3c, 8a and 8c, were effective on both neoplastic models. 3b and 8a induced higher toxicity on multidrug resistant cells and were able to avoid efflux by ABCB1 and ABCC1
    α-芳基-α-四氢萘酮和α-氟-α-芳基-α-四氢萘酮衍生物是通过钯催化的α-四氢萘酮和α-氟-α-四氢萘酮的α-芳基化反应合成的,溴芳烃的收率中等至良好。评估了这些化合物对具有多种耐药性的人乳腺癌和白血病细胞系的体外抗增殖作用。最有希望的化合物3b、3c、8a和8c对两种肿瘤模型均有效。3b和8a对多重耐药细胞诱导更高的毒性,并且能够避免 ABCB1 和 ABCC1 转运蛋白的外流。用于预测 ADMETox 特性的物理化学描述符的理论计算对于 Lipinski 的五法则是有利的,结果反映了对非肿瘤细胞的低影响。因此,这些化合物在开发治疗难治性癌症的药物方面显示出巨大的潜力。
  • Synthesis of 5-Carbapterocarpens by α-Arylation of Tetralones Followed by One-Pot Demethylation/Cyclization with BBr<sub>3</sub>
    作者:Talita de A. Fernandes、Jorge L. O. Domingos、Luiza I. A. da Rocha、Sabrina de Medeiros、Carmen Nájera、Paulo R. R. Costa
    DOI:10.1002/ejoc.201301505
    日期:2014.2
    Financial support from the Brazilian agencies Coordenacao de Aperfeicoamento de Pessoal de Nivel Superior (CAPES-DGU Project number 200/09), Conselho Nacional de Desenvolvimento Cientifico e Tecnologico (CNPq), Fundacao de Amparo a Pesquisa do Estado do Rio de Janeiro (FAPERJ) is gratefully acknowledged. The Spanish Ministerio de Ciencia e Innovacion (MICINN) (project numbers PHB2008-0037-PC, CTQ2007-62771/BQU
    来自巴西机构 Coordenacao de Aperfeicoamento de Pessoal de Nivel Superior(CAPES-DGU 项目编号 200/09)、Conselho Nacional de Desenvolvimento Cientifico e Tecnologico (CNPq)、Fundacao de Amparo a Pesquisa do Estado do Rio de Janeiro (FAPERJ) 的财政支持感激地承认。西班牙国家科学与创新部长 (MICINN)(项目编号 PHB2008-0037-PC、CTQ2007-62771/BQU、CTQ2010-20387、Consolider INGENIO 2010 授权编号 CSD2007-00006),(项目编号 CSD2007-00006),(PROMETENEO/Generalita2
  • Enantioselective electrophilic fluorination of α-aryl-tetralones using a preparation of N-fluoroammonium salts of cinchonine
    作者:Luana G. Souza、Jorge L. de O. Domingos、Talita de A. Fernandes、Magdalena N. Renno、Jose M. Sansano、Carmen Najera、Paulo R.R. Costa
    DOI:10.1016/j.jfluchem.2018.11.007
    日期:2019.1
    The enantioselective electrophilic fluorination of α-aryl-tetralones is promoted by cinchonine/selectfluor combinations. This strategy allows a facile synthesis of the corresponding 2-fluoro-2-aryl-1-tetralones with excellent yields (up to >98%) and moderate to good enantioselectivity (up to74%).
    金鸡宁/ selectfluor组合促进了α-芳基四氢萘酮的对映选择性亲电氟化。该策略允许以优异的收率(高达> 98%)和中等至良好的对映选择性(高达74%)轻松合成相应的2-氟-2-芳基-1-四氢萘酮。
  • RuPHOX–Ru catalyzed asymmetric hydrogenation of α-substituted tetralones <i>via</i> a dynamic kinetic resolution
    作者:Jingjing Li、Jianxun Ye、Jiayu Zhou、Jing Li、Delong Liu、Wanbin Zhang
    DOI:10.1039/d2cc01193j
    日期:——
    The efficient RuPHOX–Ru catalyzed asymmetric hydrogenation of α-substituted tetralones via a dynamic kinetic resolution has been achieved for the synthesis of chiral tetrahydronaphthols. The mechanism study indicated that hydrogenation with H2 gas, rather than transfer hydrogenation with EtOH solvent as the hydrogen source, predominates in the reaction pathway.
    通过动态动力学拆分实现了高效的 RuPHOX-Ru 催化的 α-取代四氢萘酮的不对称氢化,用于合成手性四氢萘酚。机理研究表明,H 2气体加氢,而不是以EtOH溶剂作为氢源的转移加氢,在反应途径中占主导地位。
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