(2-{4-[(E)-2-bromo-1,2-diphenylethenyl]phenoxy}ethyl)dimethylamine

• ChemBase编号: 162860
• 分子式: C24H24BrNO
• 平均质量: 422.35746
• 单一同位素质量: 421.10412639
• SMILES: c1cc(ccc1OCCN(C)C)/C(=C(\c1ccccc1)/Br)/c1ccccc1
• Canonical SMILES: CN(CCOc1ccc(cc1)/C(=C(\c1ccccc1)/Br)/c1ccccc1)C
• InChI: InChI=1S/C24H24BrNO/c1-26(2)17-18-27-22-15-13-20(14-16-22)23(19-9-5-3-6-10-19)24(25)21-11-7-4-8-12-21/h3-16H,17-18H2,1-2H3/b24-23+
• InChIKey: IAJYQHATSIOBSH-WCWDXBQESA-N

名称和登记号

名称

• IUPAC标准名: (2-{4-[(E)-2-bromo-1,2-diphenylethenyl]phenoxy}ethyl)dimethylamine; {2-[4-(2-bromo-1,2-diphenylethenyl)phenoxy]ethyl}dimethylamine
• IUPAC传统名: (2-{4-[(E)-2-bromo-1,2-diphenylethenyl]phenoxy}ethyl)dimethylamine; {2-[4-(2-bromo-1,2-diphenylethenyl)phenoxy]ethyl}dimethylamine
• 别名: 2-[4-[(1E)-2-Bromo-1,2-diphenylethenyl]phenoxy]-N,N-dimethyl-ethanamine; trans-(E)-1-Bromo-2-[4-[2-(dimethylamino)ethoxy]phenyl]-1,2-diphenylethene; 2-[4-(2-Bromo-1,2-diphenylethenyl)phenoxy]-N,N-dimethyl-ethanamine; (E,Z)-1-Bromo-2-[4-[2-(dimethylamino)ethoxy]phenyl]-1,2-diphenylethene

登记号

• CAS号: 19118-19-5; 19076-79-0
• PubChem SID: 162256995
• PubChem CID: 3036712

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.8624656
• LogD (pH = 7.4): 4.550271
• Log P: 5.9260297
• 摩尔折射率: 127.082 cm^3
• 极化性: 45.220695 Å^3
• 极化表面积: 12.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• 外观: White Solid
• 熔点: 105-107°C; 113-115°C

详细说明

Toronto Research Chemicals - B684150

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Toronto Research Chemicals - B684145

An analogue of tamoxifen with anti-estrogenic properties.

参考文献

• Richardson Jr., A. et al.: J. Pharm. Sci. 65(10)
• 1545-1547 (1976)
• Richardson Jr., A. et al.: J. Pharm. Sci. 65(10)
• 1545-1547 (1976)