N-[4-氰基-3-(三氟甲基)苯基]-3-[(4-氟苯基)磺酰基]-2-羟基-2-甲基丙酰胺
[CAS# 113299-38-0]

基本信息

• 产品名称: N-[4-氰基-3-(三氟甲基)苯基]-3-[(4-氟苯基)磺酰基]-2-羟基-2-甲基丙酰胺
• 英文名: N-[4-Cyano-3-(Trifluoromethyl)Phenyl]-3-[(4-Fluorophenyl)Sulfonyl]-2-Hydroxy-2-Methylpropanamide
• 别名: (±)-N-[4-Cyano-3-(trifluoromethyl)phenyl]-3-[(4-fluorophenyl)sulfonyl]-2-hydroxy-2-methylpropanamide; 4'-cyano-3-(4-fluorophenylsulfonyl)-2-hydroxy-2-methyl-3'-(trifluoromethyl)propionanilide; Bicalutamide (Casodex)
• 分子式: C₁₈H₁₄F₄N₂O₄S
• 分子量: 430.37
• CAS 登录号: 113299-38-0
• 分子行输入简码 SMILES: CC(CS(=O)(=O)C1=CC=C(C=C1)F)(C(=O)NC2=CC(=C(C=C2)C#N)C(F)(F)F)O
• 国际化学标识码 InChI: 1S/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25)
• 国际化学标识检索码 InChIKey: LKJPYSCBVHEWIU-UHFFFAOYSA-N

物理化学性质

• 密度: 1.5±0.1g/cm³ （计算值）
• 沸点: 650.3±55.0°C at 760 mmHg （计算值）
• 闪点: 347.1±31.5°C （计算值）
• 折射率: 1.578 （计算值）
• 溶解度: Soluble to 100 mM in DMSO and to 10 mM in ethanol

参考文献

• (1): Gilles Klopman, Liliana R. Stefan and Roustem D. Saiakhov. ADME evaluation: 2. A computer model for the prediction of intestinal absorption in humans, Eur. J. Pharm. Sci. 2002, 17 (4-5), 253-263A total of 50 drugs and their %HIA (Human Intestinal Absorption) values taken from the table given in the paper. "Flucloxacillin" was retrieved as "Floxacillin" from ChemIDplus. "Azimilide" had to be drawn as structure was not available for download from ChemIDplus (though it was depicted there).
• (2): Nabil Asaad and Shaun Fillery. Mechanistic studies on the synthesis of bicalutamide, Org. Biomol. Chem., 2009, 7, 678.