ethyl 4-hydroxy-1-(2-methylphenyl)-6-oxo-1,6-dihydropyridazine-3-carboxylate

• ChemBase编号: 114125
• 分子式: C14H14N2O4
• 平均质量: 274.27196
• 单一同位素质量: 274.09535694
• SMILES: n1(nc(c(cc1=O)O)C(=O)OCC)c1c(C)cccc1
• Canonical SMILES: CCOC(=O)c1nn(c(=O)cc1O)c1ccccc1C
• InChI: InChI=1S/C14H14N2O4/c1-3-20-14(19)13-11(17)8-12(18)16(15-13)10-7-5-4-6-9(10)2/h4-8,17H,3H2,1-2H3
• InChIKey: PJPJBQPXTNKBOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-hydroxy-1-(2-methylphenyl)-6-oxo-1,6-dihydropyridazine-3-carboxylate
• IUPAC传统名: ethyl 4-hydroxy-1-(2-methylphenyl)-6-oxopyridazine-3-carboxylate
• 别名: ethyl 4-hydroxy-1-(2-methylphenyl)-6-oxo-1,6-dihydropyridazine-3-carboxylate

登记号

• MDL号: MFCD16652650
• PubChem SID: 162100652
• PubChem CID: 54729762

理论计算性质

• Acid pKa: 4.844507
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8053142
• LogD (pH = 7.4): 0.03408765
• Log P: 2.5469635
• 摩尔折射率: 73.4329 cm^3
• 极化性: 27.361954 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: 2.073

产品相关信息

• 纯度: 95+%