ethyl 4-hydroxy-1-(4-methylphenyl)-6-oxo-1,6-dihydropyridazine-3-carboxylate

• ChemBase编号: 114126
• 分子式: C14H14N2O4
• 平均质量: 274.27196
• 单一同位素质量: 274.09535694
• SMILES: n1c(c(cc(=O)n1c1ccc(cc1)C)O)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2ccc(cc2)C)c(=O)cc1O
• InChI: InChI=1S/C14H14N2O4/c1-3-20-14(19)13-11(17)8-12(18)16(15-13)10-6-4-9(2)5-7-10/h4-8,17H,3H2,1-2H3
• InChIKey: YTXMYUMDRRZXMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-hydroxy-1-(4-methylphenyl)-6-oxo-1,6-dihydropyridazine-3-carboxylate
• IUPAC传统名: ethyl 4-hydroxy-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate
• 别名: ethyl 4-hydroxy-1-(4-methylphenyl)-6-oxo-1,6-dihydropyridazine-3-carboxylate

登记号

• MDL号: MFCD16652651
• PubChem SID: 162099306
• PubChem CID: 54729763

理论计算性质

• Acid pKa: 4.83626
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7985595
• LogD (pH = 7.4): 0.026661549
• Log P: 2.5469635
• 摩尔折射率: 73.4329 cm^3
• 极化性: 27.360819 Å^3
• 极化表面积: 79.2 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 分配系数: 2.075

产品相关信息

• 纯度: 95+%