4-methoxy-1-(4-methylphenyl)-6-oxo-1,6-dihydropyridazine-3-carboxylic acid

• ChemBase编号: 114130
• 分子式: C13H12N2O4
• 平均质量: 260.24538
• 单一同位素质量: 260.07970687
• SMILES: n1c(c(cc(=O)n1c1ccc(cc1)C)OC)C(=O)O
• Canonical SMILES: COc1cc(=O)n(nc1C(=O)O)c1ccc(cc1)C
• InChI: InChI=1S/C13H12N2O4/c1-8-3-5-9(6-4-8)15-11(16)7-10(19-2)12(14-15)13(17)18/h3-7H,1-2H3,(H,17,18)
• InChIKey: IIDRUTVIKYZFPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-1-(4-methylphenyl)-6-oxo-1,6-dihydropyridazine-3-carboxylic acid
• IUPAC传统名: 4-methoxy-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylic acid
• 别名: 4-methoxy-1-(4-methylphenyl)-6-oxo-1,6-dihydropyridazine-3-carboxylic acid

登记号

• MDL号: MFCD16652654
• PubChem SID: 162100631
• PubChem CID: 33675988

理论计算性质

• Acid pKa: 2.683176
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.81679904
• LogD (pH = 7.4): -1.5783874
• Log P: 1.9237555
• 摩尔折射率: 68.6664 cm^3
• 极化性: 25.357615 Å^3
• 极化表面积: 79.2 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

• 分配系数: 1.734

产品相关信息

• 纯度: 95+%