methyl 3-(5,6-dimethoxypyridin-3-yl)prop-2-enoate

• ChemBase编号: 799899
• 分子式: C11H13NO4
• 平均质量: 223.22522
• 单一同位素质量: 223.0844579
• SMILES: C(=O)(OC)C=Cc1cnc(c(c1)OC)OC
• Canonical SMILES: COC(=O)C=Cc1cnc(c(c1)OC)OC
• InChI: InChI=1S/C11H13NO4/c1-14-9-6-8(4-5-10(13)15-2)7-12-11(9)16-3/h4-7H,1-3H3
• InChIKey: OTNZBEPTBKZVIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(5,6-dimethoxypyridin-3-yl)prop-2-enoate
• IUPAC传统名: methyl 3-(5,6-dimethoxypyridin-3-yl)prop-2-enoate
• 别名: Methyl 3-(5,6-dimethoxypyridin-3-yl)acrylate

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.576381
• LogD (pH = 7.4): 1.5767515
• Log P: 1.5767562
• 摩尔折射率: 58.912 cm^3
• 极化性: 22.470255 Å^3
• 极化表面积: 57.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 97%