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

• ChemBase编号: 811949
• 分子式: C16H14FNO3
• 平均质量: 287.2856632
• 单一同位素质量: 287.09577153
• SMILES: c1cc2c(cc1O)CCN(C2C(=O)O)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)N1CCc2c(C1C(=O)O)ccc(c2)O
• InChI: InChI=1S/C16H14FNO3/c17-11-1-3-12(4-2-11)18-8-7-10-9-13(19)5-6-14(10)15(18)16(20)21/h1-6,9,15,19H,7-8H2,(H,20,21)
• InChIKey: UOYOXPVYIFGJKU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

• Acid pKa: 3.823185
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6948804
• LogD (pH = 7.4): 0.12013856
• Log P: 3.3747275
• 摩尔折射率: 76.436 cm^3
• 极化性: 28.432974 Å^3
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%