2-[3-(4-methoxyphenyl)-6-oxo-1,6-dihydropyridazin-1-yl]acetic acid

• ChemBase编号: 124038
• 分子式: C13H12N2O4
• 平均质量: 260.24538
• 单一同位素质量: 260.07970687
• SMILES: n1(nc(ccc1=O)c1ccc(cc1)OC)CC(=O)O
• Canonical SMILES: COc1ccc(cc1)c1ccc(=O)n(n1)CC(=O)O
• InChI: InChI=1S/C13H12N2O4/c1-19-10-4-2-9(3-5-10)11-6-7-12(16)15(14-11)8-13(17)18/h2-7H,8H2,1H3,(H,17,18)
• InChIKey: DOFUYPSEVYOYLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(4-methoxyphenyl)-6-oxo-1,6-dihydropyridazin-1-yl]acetic acid
• IUPAC传统名: [3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]acetic acid
• 别名: 2-(3-(4-methoxyphenyl)-6-oxopyridazin-1(6H)-yl)acetic acid

登记号

• PubChem SID: 162218391
• PubChem CID: 49651953

理论计算性质

• Acid pKa: 3.283555
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2945795
• LogD (pH = 7.4): -2.5256615
• Log P: 0.9038707
• 摩尔折射率: 68.1479 cm^3
• 极化性: 25.422403 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