ethyl 4-hydroxy-7-methyl-1,8-naphthyridine-3-carboxylate

• ChemBase编号: 274614
• 分子式: C12H12N2O3
• 平均质量: 232.23528
• 单一同位素质量: 232.08479225
• SMILES: c1(c(c2c(nc1)nc(cc2)C)O)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnc2c(c1O)ccc(n2)C
• InChI: InChI=1S/C12H12N2O3/c1-3-17-12(16)9-6-13-11-8(10(9)15)5-4-7(2)14-11/h4-6H,3H2,1-2H3,(H,13,14,15)
• InChIKey: KPXWNJGVBKCXKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-hydroxy-7-methyl-1,8-naphthyridine-3-carboxylate
• IUPAC传统名: ethyl 4-hydroxy-7-methyl-1,8-naphthyridine-3-carboxylate
• 别名: ethyl 4-hydroxy-7-methyl-1,8-naphthyridine-3-carboxylate

登记号

• MDL号: MFCD00234797
• PubChem SID: 164330524
• PubChem CID: 5373687

理论计算性质

• Acid pKa: 9.038443
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0761945
• LogD (pH = 7.4): 2.0667014
• Log P: 2.0763223
• 摩尔折射率: 62.7415 cm^3
• 极化性: 24.024479 Å^3
• 极化表面积: 72.31 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.907

产品相关信息

• 纯度: 95%