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

• ChemBase编号: 114123
• 分子式: C12H10N2O4
• 平均质量: 246.2188
• 单一同位素质量: 246.06405681
• SMILES: n1n(c(=O)cc(c1C(=O)O)O)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)n1nc(C(=O)O)c(cc1=O)O
• InChI: InChI=1S/C12H10N2O4/c1-7-3-2-4-8(5-7)14-10(16)6-9(15)11(13-14)12(17)18/h2-6,15H,1H3,(H,17,18)
• InChIKey: QZESRSHRXCXGDY-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD10008577
• PubChem SID: 162100630
• PubChem CID: 54729765

理论计算性质

• Acid pKa: 2.5971143
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0151008
• LogD (pH = 7.4): -2.268676
• Log P: 1.8109281
• 摩尔折射率: 63.9152 cm^3
• 极化性: 23.462513 Å^3
• 极化表面积: 90.2 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 分配系数: 1.507

产品相关信息

• 纯度: 95+%