(2-{4-[(1Z)-diphenyl(2H5)but-1-en-1-yl]phenoxy}ethyl)dimethylamine

• ChemBase编号: 178049
• 分子式: C26H29NO
• 平均质量: 371.51456
• 单一同位素质量: 371.22491455
• SMILES: c1c(ccc(c1)/C(=C(/CC)\c1ccccc1)/c1ccccc1)OCCN(C)C
• Canonical SMILES: CC/C(=C(\c1ccccc1)/c1ccc(cc1)OCCN(C)C)/c1ccccc1
• InChI: InChI=1S/C26H29NO/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3/h5-18H,4,19-20H2,1-3H3/b26-25-
• InChIKey: NKANXQFJJICGDU-QPLCGJKRSA-N

名称和登记号

名称

• IUPAC标准名: (2-{4-[(1Z)-diphenyl(^2H₅)but-1-en-1-yl]phenoxy}ethyl)dimethylamine
• IUPAC传统名: (2-{4-[(1Z)-diphenyl(^2H₅)but-1-en-1-yl]phenoxy}ethyl)dimethylamine
• 别名: (E/Z)-2-[4-(1,2-Diphenyl-1-butenyl)phenoxy]-N,N-dimethylethanamine-d5; (E/Z)-Mammaton-d5; (E/Z)-Novaldex-d5; (E/Z)-Tamoxifen-d5; (Z)-1-[4-[2-(Dimethylamino)ethoxy]phenyl]-1,2-diphenyl-1-butene-3,3,4,4,4-d5; (Z)-2-[4-(1,2-Diphenyl-1-butenyl)phenoxy]-N,N-dimethylethanamine-d5; ICI 47699-d5; Mammaton-d5; Novaldex-d5; Tamoxifen-d5; Z-Tamoxifen-d5; trans-Tamoxifen-d5; Tamoxifen-d5

登记号

• PubChem SID: 164233959
• PubChem CID: 3036736

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.2851102
• LogD (pH = 7.4): 4.971639
• Log P: 6.351222
• 摩尔折射率: 128.4308 cm^3
• 极化性: 46.495663 Å^3
• 极化表面积: 12.47 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform; Methanol
• 外观: Off-White Solid; Pale Yellow Solid
• 熔点: 52-56°C; 95-97°C

安全信息

• 保存条件: -20°C Freezer, Under Inert Atmosphere; Amber Vial, -20°C Freezer, Under Inert Atmosphere

详细说明

Toronto Research Chemicals - T006007

Mixture of labelled Tamoxifen and its (E)-isomer.

Toronto Research Chemicals - T006077

Labelled Tamoxifen (T006000). A nonsteroidal estrogen antagonist of interest in the treatment of some forms of breast cancer. Tamoxifen is a protein kinase C inhibitor, and induces apoptosis in human malignant glioma cell lines.

参考文献

• Sutherland, R., et al.: Nature, 267, 434 (1977)
• Lerner, L., et al.: Cancer Res., 50, 4177 (1977)
• Love, R., et al.: J. Clin. Oncol., 20 2559 (1977)