1-(2-fluoro-5-methoxypyridin-3-yl)ethan-1-one

• ChemBase编号: 801593
• 分子式: C8H8FNO2
• 平均质量: 169.1530232
• 单一同位素质量: 169.05390672
• SMILES: C(=O)(C)c1c(ncc(c1)OC)F
• Canonical SMILES: COc1cnc(c(c1)C(=O)C)F
• InChI: InChI=1S/C8H8FNO2/c1-5(11)7-3-6(12-2)4-10-8(7)9/h3-4H,1-2H3
• InChIKey: ZHBWHMOIJYRBIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-fluoro-5-methoxypyridin-3-yl)ethan-1-one
• IUPAC传统名: 1-(2-fluoro-5-methoxypyridin-3-yl)ethanone
• 别名: 1-(2-FLUORO-5-METHOXYPYRIDIN-3-YL)ETHANONE

理论计算性质

• Acid pKa: 14.592017
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.69218224
• LogD (pH = 7.4): 0.69218224
• Log P: 0.69218224
• 摩尔折射率: 41.9982 cm^3
• 极化性: 15.446117 Å^3
• 极化表面积: 39.19 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%