1-(4-hydroxy-2-methylquinolin-3-yl)ethan-1-one

• ChemBase编号: 812637
• 分子式: C12H11NO2
• 平均质量: 201.22124
• 单一同位素质量: 201.0789786
• SMILES: C(=O)(C)c1c(c2c(cccc2)nc1C)O
• Canonical SMILES: CC(=O)c1c(C)nc2c(c1O)cccc2
• InChI: InChI=1S/C12H11NO2/c1-7-11(8(2)14)12(15)9-5-3-4-6-10(9)13-7/h3-6H,1-2H3,(H,13,15)
• InChIKey: QNEXQTCWKYICPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-hydroxy-2-methylquinolin-3-yl)ethan-1-one
• IUPAC传统名: 1-(4-hydroxy-2-methylquinolin-3-yl)ethanone
• 别名: 1-(4-HYDROXY-2-METHYLQUINOLIN-3-YL)ETHANONE

登记号

• CAS号: 91569-13-0

理论计算性质

• Acid pKa: 10.0417795
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1658664
• LogD (pH = 7.4): 2.165374
• Log P: 2.1663527
• 摩尔折射率: 56.9545 cm^3
• 极化性: 23.060144 Å^3
• 极化表面积: 50.19 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%