CAS: 76117-70-9; (E)-4-{1-[4-(2-Dimethylaminoethoxy)Phenyl]-2-Phenylbut-1-Enyl}Phenyl Acetate

该化合物是一种合成有机化合物,其复杂结构特征包括苯球球,酯功能组和二甲基氨乙氧代谢.该化合物通常具有与苯球和地雷功能相关的特性,可能影响其溶性,再活性和生物活动.该化合物在室温下很可能具有固体或粘粘性液体,取决于其具体的分子相互作用.二甲基氨基化合物的存在表明其潜在基本性,而该酯联系可能带来稳定性并影响其与生物系统的互动.此外,该(E) 配置表明围绕丁基链中的双联体的特定的几何安排,可能影响其再活性和与其他分子的相互作用.

英文名称(E)-4-{1-[4-(2-Dimethylaminoethoxy)Phenyl]-2-Phenylbut-1-Enyl}Phenyl Acetate
中文名称(E)-4-乙酰氧基他莫昔芬
CAS编号76117-70-9
MFCD编号:MFCD07367591
分子式:C28H31NO3分子量:429.55
产品CID: 1753030
产品分类分析化学 → 标准品 → 药典标准品和杂质标准品

相似结构搜索
InChIKey: SGKPMDROJNZRQJ-BYYHNAKLSA-N
1S/C28H31NO3/c1-5-27(22-9-7-6-8-10-22)28(24-13-17-26(18-14-24)32-21(2)30)23-11-15-25(16-12-23)31-20-19-29(3)4/h6-18H,5,19-20H2,1-4H3/b28-27+
计算化学: 氢键受体数4.0氢键供体数*可旋转键数10.0

物理性质

熔点98-100°C
沸点538.7±50.0 °C(预测)
密度1.090±0.06 g/cm3(预测)
pKa:8.68±0.28(预测)
PSA:38.77
LogP:5.9214
溶解性Dichloromethane, Ethyl Acetate, Methanol
外观形态淡黄色固体
储存条件安瓿瓶, -20°C 冷藏

MSDS等安全信息

上下游产品

acetic anhydride -1-(4-hydroxyphenyl)-2-phenyl-1-buteneZ-1-4-(2-dimethylaminoethoxy)phenyl-1-(4-hydroxyphenyl)-2-phenyl-1-butene acetyl chloride 4-hydroxytamoxifen

合成工艺路线路线简述

📜乙酸酐,4-羟基三苯氧胺反应 24.0H,反应生成 (E)-4-乙酰氧基他莫昔芬
参考文献:Quaternary Ammonium-Linked Glucuronidation Of Trans-4-Hydroxytamoxifen,An Active Metabolite Of Tamoxifen,By Human Liver Microsomes And Udp-Glucuronosyltransferase 1A4
标题:Quaternary Ammonium-Linked Glucuronidation Of Trans-4-Hydroxytamoxifen,An Active Metabolite Of Tamoxifen,By Human Liver Microsomes And Udp-Glucuronosyltransferase 1A4
摘要:Tamoxifen (Tam),A Nonsteroidal Antiestrogen,Is The Most Widely Used Drug For Chemotherapy Of Hormone-Dependent Breast Cancer In Women. Trans-4-Hydroxy-Tam (Trans-4-Hotam),One Of The Tam Metabolites In Humans,Has Been Considered To Be An Active Metabolite Of Tam Because Of Its Higher Affinity Toward Estrogen Receptors (Ers) Than The Parent Drug And Other Side-Chain Metabolites. In The Present Study,We Found A New Potential Metabolic Pathway Of Trans-4-Ho-Tam And Its Geometrical Isomer,Cis-4-Ho-Tam,Via N-Linked Glucuronic Acid Conjugation For Excretion In Humans. N+-Glucuronides Of 4-Ho-Tam Isomers Were Isolated Along With O-Glucuronides From A Reaction Mixture Consisting Of Trans-Or Cis-4-Ho-Tam And Human Liver Microsomes Fortified With Udpglucuronic Acid And Identified With Their Respective Synthetic Specimens By High Performance Liquid Chromatography-Electrospray Ionization Time-Of-Flight Mass Spectrometry. Although N-And O-Glucuronidating Activities Of Human Liver Microsomes Toward Trans-4-Ho-Tam Were Nearly Comparable,O-Glucuronidation Was Predominant For Cis-4-Ho-Tam Conjugation. Only Ugt1A4 Catalyzed The N-Linked Glucuronidation. Of 4-Ho-Tam Among Recombinant Human Ugt Isoforms (Ugt1A1,Ugt1A3,Ugt1A4,Ugt1A6,Ugt1A7,Ugt1A8,Ugt1A9,Ugt1A10,Ugt2B4,Ugt2B7,Ugt2B15,And Ugt2B17) Expressed In Insect Cells. In Contrast,All Ugt Isoforms,Except For Ugt1A3 And Ugt1A4,Catalyzed O-Glucuronidation Of 4-Ho-Tam. Although O-Glucuronidation Of 4-Ho-Tam Greatly Decreased Binding Affinity For Human Ers,4-Ho-Tam N+-Glucuronide Still Had Binding Affinity Similar To 4-Ho-Tam Itself,Suggesting That N+-Glucuronide Might Contribute To The Biological Activity Of Tam In Vivo. (C) 2006 Elsevier Inc. All Rights Reserved.
DOI:10.1016/j.Bcp.2006.01.004