(2-{4-[(E)-2-chloro-1,2-diphenylethenyl]phenoxy}ethyl)diethylamine; 2-hydroxypropane-1,2,3-tricarboxylic acid

• ChemBase编号: 130738
• 分子式: C32H36ClNO8
• 平均质量: 598.08314
• 单一同位素质量: 597.2129448
• SMILES: CCN(CC)CCOc1ccc(cc1)/C(=C(\c1ccccc1)/Cl)/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.CCN(CCOc1ccc(cc1)/C(=C(\c1ccccc1)/Cl)/c1ccccc1)CC
• InChI: InChI=1S/C26H28ClNO.C6H8O7/c1-3-28(4-2)19-20-29-24-17-15-22(16-18-24)25(21-11-7-5-8-12-21)26(27)23-13-9-6-10-14-23;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-18H,3-4,19-20H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/b26-25+
• InChIKey: PYTMYKVIJXPNBD-BTKVJIOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-{4-[(E)-2-chloro-1,2-diphenylethenyl]phenoxy}ethyl)diethylamine; 2-hydroxypropane-1,2,3-tricarboxylic acid
• IUPAC传统名: citro; clomifene
• 别名: 枸橼酸氯米芬; 克罗米酚 柠檬酸盐; Clomiphene citrate salt; 2-[4-(2-Chloro-1,2-diphenylethenyl)phenoxy]-N,N-diethylethanamine 2-Hydroxy-1,2,3-propanetricarboxylate; Clomid; Clomphid; Dyneric; Fertivet; Pergotime; Serophene; NSC 35770; Clomiphene Citrate(cis-trans mixture)

登记号

• CAS号: 50-41-9
• EC号: 200-035-3
• MDL号: MFCD00058322
• PubChem SID: 162225016; 24892851
• PubChem CID: 6420009

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.1481478
• LogD (pH = 7.4): 4.573795
• Log P: 6.474938
• 摩尔折射率: 133.7612 cm^3
• 极化性: 48.233112 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: Methanol
• 外观: Off-White Solid
• 熔点: 119-121°C

安全信息

• 保存条件: Refrigerator
• RTECS编号: YE0875000
• 欧盟危险性物质标志: 有毒(Toxic) (T)
• 德国WGK号: 3
• 危险公开号: 60-63
• 安全公开号: 53-36/37-45
• GHS危险品标识: GHS08
• GHS警示词: Warning
• GHS危险声明: H361
• GHS警示性声明: P281
• 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

详细说明

Sigma Aldrich - C6272

Other Notes
顺反异构体混合物

Toronto Research Chemicals - C587025

Synthetic estrogen agonist-antagonist. Gonad-stimulating principle.

参考文献

• Palopoli, F.P., J. Med. Chem., 10, 84 (1967)
• Ernst., et al.: J. Pharm. Sci., 65, 148 (1967)
• Baustian, C.L., et al.: Pharm. Biomed. Anal., 4, 237 (1967)