4-hydroxy-1-(2-methylphenyl)-6-oxo-1,6-dihydropyridazine-3-carboxylic acid

• ChemBase编号: 114120
• 分子式: C12H10N2O4
• 平均质量: 246.2188
• 单一同位素质量: 246.06405681
• SMILES: n1(nc(c(cc1=O)O)C(=O)O)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1n1nc(C(=O)O)c(cc1=O)O
• InChI: InChI=1S/C12H10N2O4/c1-7-4-2-3-5-8(7)14-10(16)6-9(15)11(13-14)12(17)18/h2-6,15H,1H3,(H,17,18)
• InChIKey: MOJMOYQHPVIXAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-1-(2-methylphenyl)-6-oxo-1,6-dihydropyridazine-3-carboxylic acid
• IUPAC传统名: 4-hydroxy-1-(2-methylphenyl)-6-oxopyridazine-3-carboxylic acid
• 别名: 4-hydroxy-1-(2-methylphenyl)-6-oxo-1,6-dihydropyridazine-3-carboxylic acid

登记号

• MDL号: MFCD10008572
• PubChem SID: 162099508
• PubChem CID: 54729764

理论计算性质

• Acid pKa: 2.605587
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0080312
• LogD (pH = 7.4): -2.2635179
• Log P: 1.8109281
• 摩尔折射率: 63.9152 cm^3
• 极化性: 23.463293 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: 1.468

产品相关信息

• 纯度: 95+%