2-(3,4-dimethyl-6-oxo-1,6-dihydropyridazin-1-yl)acetic acid

• ChemBase编号: 309641
• 分子式: C8H10N2O3
• 平均质量: 182.1766
• 单一同位素质量: 182.06914219
• SMILES: n1(nc(c(cc1=O)C)C)CC(=O)O
• Canonical SMILES: Cc1nn(CC(=O)O)c(=O)cc1C
• InChI: InChI=1S/C8H10N2O3/c1-5-3-7(11)10(4-8(12)13)9-6(5)2/h3H,4H2,1-2H3,(H,12,13)
• InChIKey: AOJREGLGFIIAOD-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD18447680

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9363675
• LogD (pH = 7.4): -3.478101
• Log P: -0.19968775
• 摩尔折射率: 45.7758 cm^3
• 极化性: 17.045462 Å^3
• 极化表面积: 69.97 Å^2