methyl 5-formyl-3-methylpyridine-2-carboxylate

• ChemBase编号: 800450
• 分子式: C9H9NO3
• 平均质量: 179.17266
• 单一同位素质量: 179.05824315
• SMILES: n1c(c(cc(c1)C=O)C)C(=O)OC
• Canonical SMILES: COC(=O)c1ncc(cc1C)C=O
• InChI: InChI=1S/C9H9NO3/c1-6-3-7(5-11)4-10-8(6)9(12)13-2/h3-5H,1-2H3
• InChIKey: DRVQINBEBZKHNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-formyl-3-methylpyridine-2-carboxylate
• IUPAC传统名: methyl 5-formyl-3-methylpyridine-2-carboxylate
• 别名: METHYL 5-FORMYL-3-METHYLPYRIDINE-2-CARBOXYLATE

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1707842
• LogD (pH = 7.4): 1.1708239
• Log P: 1.1708244
• 摩尔折射率: 47.1796 cm^3
• 极化性: 17.563837 Å^3
• 极化表面积: 56.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%