1-(4-hydroxy-6-methoxypyridin-3-yl)ethan-1-one

• ChemBase编号: 801601
• 分子式: C8H9NO3
• 平均质量: 167.16196
• 单一同位素质量: 167.05824315
• SMILES: C(=O)(C)c1cnc(cc1O)OC
• Canonical SMILES: COc1ncc(c(c1)O)C(=O)C
• InChI: InChI=1S/C8H9NO3/c1-5(10)6-4-9-8(12-2)3-7(6)11/h3-4H,1-2H3,(H,9,11)
• InChIKey: PAAKNWSTSZLWTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-hydroxy-6-methoxypyridin-3-yl)ethan-1-one
• IUPAC传统名: 1-(4-hydroxy-6-methoxypyridin-3-yl)ethanone
• 别名: 1-(4-HYDROXY-6-METHOXYPYRIDIN-3-YL)ETHANONE

理论计算性质

• Acid pKa: 9.699768
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0963987
• LogD (pH = 7.4): 1.0943182
• Log P: 1.0964419
• 摩尔折射率: 43.0615 cm^3
• 极化性: 16.338688 Å^3
• 极化表面积: 59.42 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%