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

• ChemBase编号: 114122
• 分子式: C11H7FN2O4
• 平均质量: 250.1826832
• 单一同位素质量: 250.03898493
• SMILES: n1c(c(cc(=O)n1c1ccc(cc1)F)O)C(=O)O
• Canonical SMILES: Fc1ccc(cc1)n1nc(C(=O)O)c(cc1=O)O
• InChI: InChI=1S/C11H7FN2O4/c12-6-1-3-7(4-2-6)14-9(16)5-8(15)10(13-14)11(17)18/h1-5,15H,(H,17,18)
• InChIKey: DUQRMDICQHLSSL-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD10008579
• PubChem SID: 162099028
• PubChem CID: 54729766

理论计算性质

• Acid pKa: 2.2509954
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6839442
• LogD (pH = 7.4): -3.1691446
• Log P: 1.4402087
• 摩尔折射率: 59.0904 cm^3
• 极化性: 21.512306 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: 1.325

产品相关信息

• 纯度: 95+%