2-[2-(hydroxymethyl)-5-methoxy-4-oxo-1,4-dihydropyridin-1-yl]acetic acid

• ChemBase编号: 225262
• 分子式: C9H11NO5
• 平均质量: 213.18734
• 单一同位素质量: 213.06372246
• SMILES: n1(cc(c(=O)cc1CO)OC)CC(=O)O
• Canonical SMILES: COc1cn(CC(=O)O)c(cc1=O)CO
• InChI: InChI=1S/C9H11NO5/c1-15-8-3-10(4-9(13)14)6(5-11)2-7(8)12/h2-3,11H,4-5H2,1H3,(H,13,14)
• InChIKey: PVDFJQYSHKJAMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(hydroxymethyl)-5-methoxy-4-oxo-1,4-dihydropyridin-1-yl]acetic acid
• IUPAC传统名: [2-(hydroxymethyl)-5-methoxy-4-oxopyridin-1-yl]acetic acid

登记号

• PubChem SID: 164281172
• PubChem CID: 56723801

理论计算性质

• Acid pKa: 3.8752291
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.47364
• LogD (pH = 7.4): -4.0702686
• Log P: -0.8440513
• 摩尔折射率: 53.0771 cm^3
• 极化性: 19.299162 Å^3
• 极化表面积: 87.07 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

• 分类: Derivatives & analogs of Natural Compounds