2-(6-甲氧基-2-萘基)丙酸
[CAS# 26159-31-9]

基本信息

• 产品名称: 2-(6-甲氧基-2-萘基)丙酸
• 英文名: 2-(6-Methoxy-2-Naphthyl)Propanoic Acid
• 别名: 2-(6-Methoxy-2-Naphthyl)Propanoic Acid; 2-(6-Methoxy-2-Naphthyl)Propionic Acid
• 分子式: C₁₄H₁₄O₃
• 分子量: 230.26
• CAS 登录号: 26159-31-9
• EINECS 登录号: 245-969-2
• 分子行输入简码 SMILES: C1=C2C(=CC=C1C(C(O)=O)C)C=C(OC)C=C2
• 国际化学标识码 InChI: 1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16)
• 国际化学标识检索码 InChIKey: CMWTZPSULFXXJA-UHFFFAOYSA-N

物理化学性质

• 密度: 1.198g/cm³ （计算值）
• 熔点: 157°C （实验值）
• 沸点: 403.888°C at 760 mmHg （计算值）
• 闪点: 154.529°C （计算值）

参考文献

• (1): Isabel Dorronsoro, Antonio Chana, Ma Inés Abasolo, Ana Castro, Carmen Gil, Manfred Stud, Ana Martinez, Dr.. CODES/Neural Network Model: a Useful Tool for in Silico Prediction of Oral Absorption and Blood-Brain Barrier Permeability of Structurally Diverse Drugs, QSAR Comb. Sci., 2004, 23(2-3), 89-98.28 compounds and their % Bioavailable values are given in a table in the paper. "L-Dopa" was retrieved as Levodopa and "alpha-methyldopa" was retrieved as "Methyldopa" from ChemIDplus.
• (2): Oprea, T. I. and Gottfries, J.. Toward Minimalistic Modeling of Oral Drug Absorption, J. Mol. Graphics Modell. 1999, 17 (5-6), 261-274"The data set consists of 85 compounds, for which Wessel and co-workers gathered %HIA values from the literature. Sixteen of these 85 structures have Caco-2 cell permeability data, originating from Artursson and Karlsson that were used in the QSAR models proposed by Van de Waterbeemd et. al. and by Norinder et. al. In addition, Yazdanian et. al. reported Caco-2 cell permeability data for 29 of these 85 structures. Thus, three experimental measures were used to derive our QSAR model".
• (3): 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.