2-(4-fluorophenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid

• ChemBase编号: 811945
• 分子式: C17H16FNO3
• 平均质量: 301.3122432
• 单一同位素质量: 301.1114216
• SMILES: c1cc2c(cc1OC)CCN(C2C(=O)O)c1ccc(cc1)F
• Canonical SMILES: COc1ccc2c(c1)CCN(C2C(=O)O)c1ccc(cc1)F
• InChI: InChI=1S/C17H16FNO3/c1-22-14-6-7-15-11(10-14)8-9-19(16(15)17(20)21)13-4-2-12(18)3-5-13/h2-7,10,16H,8-9H2,1H3,(H,20,21)
• InChIKey: GGONKEAAHKUABZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid
• IUPAC传统名: 2-(4-fluorophenyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
• 别名: 2-(4-FLUORO-PHENYL)-6-METHOXY-1,2,3,4-TETRAHYDRO-ISOQUINOLINE-1-CARBOXYLIC ACID

理论计算性质

• Acid pKa: 3.8975067
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9125197
• LogD (pH = 7.4): 0.30574226
• Log P: 3.5206215
• 摩尔折射率: 80.9183 cm^3
• 极化性: 30.33378 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%