ethyl 4-hydroxy-6-oxo-1-phenyl-1,6-dihydropyridazine-3-carboxylate

• ChemBase编号: 114124
• 分子式: C13H12N2O4
• 平均质量: 260.24538
• 单一同位素质量: 260.07970687
• SMILES: n1c(c(cc(=O)n1c1ccccc1)O)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2ccccc2)c(=O)cc1O
• InChI: InChI=1S/C13H12N2O4/c1-2-19-13(18)12-10(16)8-11(17)15(14-12)9-6-4-3-5-7-9/h3-8,16H,2H2,1H3
• InChIKey: MVKWJPUFMPFSNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-hydroxy-6-oxo-1-phenyl-1,6-dihydropyridazine-3-carboxylate
• IUPAC传统名: ethyl 4-hydroxy-6-oxo-1-phenylpyridazine-3-carboxylate
• 别名: ethyl 4-hydroxy-6-oxo-1-phenyl-1,6-dihydropyridazine-3-carboxylate

登记号

• MDL号: MFCD00243731
• PubChem SID: 162099029
• PubChem CID: 54708408

理论计算性质

• Acid pKa: 4.7520857
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2149479
• LogD (pH = 7.4): -0.5617492
• Log P: 2.0335422
• 摩尔折射率: 68.3917 cm^3
• 极化性: 25.60463 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: 1.777

产品相关信息

• 纯度: 95+%