alpha,2-(二甲基氨基)-1-甲基乙基-alpha-苯基-苯乙醇丙酸酯(酯)
[CAS# 77-50-9]

基本信息

• 产品名称: alpha,2-(二甲基氨基)-1-甲基乙基-alpha-苯基-苯乙醇丙酸酯(酯)
• 英文名: alpha,2-(Dimethylamino)-1-Methylethyl-alpha-Phenyl-Benzeneethanol Propanoate (Ester)
• 别名: [3-Dimethylamino-2-Methyl-1-Phenyl-1-(Phenylmethyl)Propyl] Propanoate; Propanoic Acid [3-Dimethylamino-2-Methyl-1-Phenyl-1-(Phenylmethyl)Propyl] Ester; Propionic Acid [1-(Benzyl)-3-Dimethylamino-2-Methyl-1-Phenyl-Propyl] Ester
• 分子式: C₂₂H₂₉NO₂
• 分子量: 339.48
• CAS 登录号: 77-50-9 (2338-37-6)
• 分子行输入简码 SMILES: C2=C(C(OC(=O)CC)(C(CN(C)C)C)CC1=CC=CC=C1)C=CC=C2
• 国际化学标识码 InChI: 1S/C22H29NO2/c1-5-21(24)25-22(18(2)17-23(3)4,20-14-10-7-11-15-20)16-19-12-8-6-9-13-19/h6-15,18H,5,16-17H2,1-4H3
• 国际化学标识检索码 InChIKey: XLMALTXPSGQGBX-UHFFFAOYSA-N

物理化学性质

• 密度: 1.038g/cm³ （计算值）
• 沸点: 443.997°C at 760 mmHg （计算值）
• 闪点: 130.609°C （计算值）

参考文献

• (1): Oleg A. Raevsky, Klaus-J. Schaper, Per Artursson, James W. McFarland. A Novel Approach for Prediction of Intestinal Absorption of Drugs in Humans based on Hydrogen Bond Descriptors and Structural Similarity, Quant. Struct.-Act. Relat. 2002, 20(5-6), 402-413.