5-(2,4-dimethoxyphenyl)pyridine-3-carbaldehyde

• ChemBase编号: 811597
• 分子式: C14H13NO3
• 平均质量: 243.25792
• 单一同位素质量: 243.08954328
• SMILES: n1cc(cc(c1)c1c(cc(cc1)OC)OC)C=O
• Canonical SMILES: COc1ccc(c(c1)OC)c1cncc(c1)C=O
• InChI: InChI=1S/C14H13NO3/c1-17-12-3-4-13(14(6-12)18-2)11-5-10(9-16)7-15-8-11/h3-9H,1-2H3
• InChIKey: XSUIBGYAIQBVHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,4-dimethoxyphenyl)pyridine-3-carbaldehyde
• IUPAC传统名: 5-(2,4-dimethoxyphenyl)pyridine-3-carbaldehyde
• 别名: 5-(2,4-DIMETHOXYPHENYL)PYRIDINE-3-CARBALDEHYDE

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7970413
• LogD (pH = 7.4): 1.7999216
• Log P: 1.7999586
• 摩尔折射率: 68.5477 cm^3
• 极化性: 27.312857 Å^3
• 极化表面积: 48.42 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%