(2-{4-[(1Z)-1,2-diphenylbut-1-en-1-yl]phenoxy}ethyl)dimethylamine; 2-hydroxypropane-1,2,3-tricarboxylic acid

• ChemBase编号: 51111
• 分子式: C32H37NO8
• 平均质量: 563.63808
• 单一同位素质量: 563.25191715
• SMILES: C(CC(=O)O)(CC(=O)O)(C(=O)O)O.C(=C(\c1ccccc1)/CC)(\c1ccc(cc1)OCCN(C)C)/c1ccccc1
• Canonical SMILES: OC(=O)CC(C(=O)O)(CC(=O)O)O.CC/C(=C(\c1ccccc1)/c1ccc(cc1)OCCN(C)C)/c1ccccc1
• InChI: InChI=1S/C26H29NO.C6H8O7/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;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-18H,4,19-20H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/b26-25-
• InChIKey: FQZYTYWMLGAPFJ-OQKDUQJOSA-N

名称和登记号

名称

• IUPAC标准名: (2-{4-[(1Z)-1,2-diphenylbut-1-en-1-yl]phenoxy}ethyl)dimethylamine; 2-hydroxypropane-1,2,3-tricarboxylic acid
• IUPAC传统名: citro; tamoxifen
• 别名: 他莫昔芬 柠檬酸盐; (Z)-1-(对二甲基氨基乙氧基苯基)-1,2-二苯基-1-丁烯; {2-[4-(1,2-Diphenyl-1-buten-1-yl)phenoxy]ethyl}dim ethylamine 2-hydroxy-1,2,3-propanetricarboxylate (; Nolvadex; Istubal; Valodex; Tamoxifen Citrate; Tamoxifen citrate salt

登记号

• CAS号: 54965-24-1
• EC号: 259-415-2
• MDL号: MFCD00058321
• PubChem SID: 24278059; 162055874
• PubChem CID: 2733525

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: 46.4946 Å^3
• 极化表面积: 12.47 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: false

分子性质

安全信息

• 保存条件: -20°C
• 保存注意事项: IRRITANT
• RTECS编号: KH2387000
• 欧盟危险性物质标志: 有毒(Toxic) (T)
• 德国WGK号: 3
• 危险公开号: 45-60-61-22-64
• 安全公开号: 36/37/39-45
• TSCA收录: false
• GHS危险品标识: GHS07; GHS08
• GHS警示词: Danger
• GHS危险声明: H302-H350-H360
• GHS警示性声明: P201-P308 + P313
• 个人保护装置: Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• 保存温度: 2-8°C

药理学性质

• 相关基因信息: human ... PRKCA(5578), PRKCB(5579), PRKCD(5580), PRKCE(5581), PRKCG(5582), PRKCH(5583), PRKCI(5584)

产品相关信息

• 纯度: ≥99%
• 成盐信息: Citrate

详细说明

Selleck Chemicals - S1972

Research Area: Endocrinology
Biological Activity:
Tamoxifen Citrate (Nolvadex) is an estrogen receptor antagonist with an IC50 of 31 μM for the MCF-7 cells. In some tissues such as the endometrium, it behaves as an agonist, hence tamoxifen may be characterized as a mixed agonist/antagonist. It has been the standard endocrine (anti-estrogen) therapy for hormone-positive early breast cancer in pre-menopausal women, although aromatase inhibitors have been proposed. [1][2]References on Tamoxifen Citrate (Nolvadex)[] Journal of Steroid Biochemistry & Molecular Biology, 2003, 84 ：255–257

Sigma Aldrich - T9262

Biochem/physiol Actions
Protein kinase C inhibitor. Induces apoptosis in human malignant glioma cell lines. Tamoxifen and its metabolite 4-hydroxytamoxifen are selective estrogen response modifiers (SERMs) that act as estrogen antagonists in mammary gland. Blocks estradiol-stimulated VEGF production in breast tumor cells.

参考文献

• Seeger H et al. J Steroid Biochem Mol Biol. 2003