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

• ChemBase编号: 154596
• 分子式: C32H36ClNO8
• 平均质量: 598.08314
• 单一同位素质量: 597.2129448
• SMILES: CN(C)CCOc1ccc(cc1)/C(=C(\CCCl)/c1ccccc1)/c1ccccc1.C(C(=O)O)C(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)
• InChIKey: IWEQQRMGNVVKQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxypropane-1,2,3-tricarboxylic acid; {2-[4-(4-chloro-1,2-diphenylbut-1-en-1-yl)phenoxy]ethyl}dimethylamine
• IUPAC传统名: citro; {2-[4-(4-chloro-1,2-diphenylbut-1-en-1-yl)phenoxy]ethyl}dimethylamine
• 别名: (Z)-2-(4-(4-Chloro-1,2-diphenyl-1-butenyl)phenoxy)-N,N-dimethylethanamine; Acapodene; Fareston; GTx 006; Z-Toremifene; Toremifene citrate salt

登记号

• CAS号: 89778-27-8
• MDL号: MFCD01729016
• PubChem SID: 162248734
• PubChem CID: 21864430

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: >10 mg/mL
• 外观: white to off-white powder

安全信息

• 保存条件: desiccated
• RTECS编号: KH2156700
• 欧盟危险性物质标志: 环境危害性(Nature polluting) (N); 有害性(Harmful) (Xn)
• 联合国危险货物编号: 3077
• 德国WGK号: 3
• 联合国危险货物等级: 9
• 联合国危险货物包装类别(PG): 3
• 危险公开号: 22-41-50/53
• 安全公开号: 26-39-60-61
• GHS危险品标识: GHS05; GHS07; GHS09
• GHS警示词: Danger
• GHS危险声明: H302-H318-H410
• GHS警示性声明: P273-P501
• RID/ADR: UN 3077 9/PG 3
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C26H28ClNO · C6H8O7

详细说明

Sigma Aldrich - T7204

Biochem/physiol Actions
Toremifene citrate is an oral selective estrogen receptor modulator (SERM). Toremifene citrate is used in advanced (metastatic) breast cancer and being evaluated for prevention of prostate cancer.