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

• ChemBase编号: 73081
• 分子式: C32H36ClNO8
• 平均质量: 598.08314
• 单一同位素质量: 597.2129448
• SMILES: c1c(ccc(c1)/C(=C(\c1ccccc1)/CCCl)/c1ccccc1)OCCN(C)C.OC(=O)CC(CC(=O)O)(C(=O)O)O
• Canonical SMILES: OC(=O)CC(C(=O)O)(CC(=O)O)O.ClCC/C(=C(\c1ccccc1)/c1ccc(cc1)OCCN(C)C)/c1ccccc1
• InChI: InChI=1S/C26H28ClNO.C6H8O7/c1-28(2)19-20-29-24-15-13-23(14-16-24)26(22-11-7-4-8-12-22)25(17-18-27)21-9-5-3-6-10-21;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-16H,17-20H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/b26-25-
• InChIKey: IWEQQRMGNVVKQW-OQKDUQJOSA-N

名称和登记号

名称

• IUPAC标准名: (2-{4-[(1Z)-4-chloro-1,2-diphenylbut-1-en-1-yl]phenoxy}ethyl)dimethylamine; 2-hydroxypropane-1,2,3-tricarboxylic acid
• IUPAC传统名: citro; toremifene
• 别名: Fareston; Acapodene; Toremifene Citrate; (Z)-2-(4-(4-chloro-1,2-diphenylbut-1-en-1-yl)phenoxy)-N,N-dimethylethanamine 2-hydroxypropane-1,2,3-tricarboxylate; 2-[4-[(1Z)-4-Chloro-1,2-diphenyl-1-butenyl]phenoxy]-N,N-dimethylethanamine 2-Hydroxy-1,2,3-propanetricarboxylate; FC 1157a; NK 622; NSC 613680

登记号

• CAS号: 89778-27-8
• PubChem SID: 162038001
• PubChem CID: 3005572

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.2030618
• LogD (pH = 7.4): 4.8896103
• Log P: 6.269135
• 摩尔折射率: 133.4105 cm^3
• 极化性: 48.227203 Å^3
• 极化表面积: 12.47 Å^2
• 可自由旋转的化学键: 14
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: DMSO; Methanol
• 外观: White-to-Off-White Solid
• 熔点: 160-162°C

安全信息

• 保存条件: -20°C; -20°C Freezer

产品相关信息

• 成盐信息: Citrate; Citrate

详细说明

Selleck Chemicals - S1776

Research Area: Endocrinology
Biological Activity:
Toremifene Citrate(Fareston, Acapodene) is an oral selective estrogen receptor modulator (SERM) which helps oppose the actions of estrogen in the body. [1] Chemically related to tamoxifen, toremifene is a selective estrogen receptor modulator (SERM). This agent binds competitively to estrogen receptors, thereby interfering with estrogen activity. Toremifene also has intrinsic estrogenic properties, which are manifested according to tissue type or species. [2]

Toronto Research Chemicals - T547500

An antiestrogen and antineoplastic. Nonsteroidal antiestrogen structurally similar to Tamoxifen.

参考文献

• http://www.rxlist.com/fareston-drug.htm
• Kallio, S., et al.: Cancer Chemother. Pharmacol., 17, 103 (1986)
• Valavaara, R., et al.: Eur. J. Cancer Clin. Oncol., 24, 785 (1986)