ethyl 1-(4-fluorophenyl)-4-hydroxy-6-oxo-1,6-dihydropyridazine-3-carboxylate

• ChemBase编号: 114127
• 分子式: C13H11FN2O4
• 平均质量: 278.2358432
• 单一同位素质量: 278.07028506
• SMILES: n1c(c(cc(=O)n1c1ccc(cc1)F)O)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2ccc(cc2)F)c(=O)cc1O
• InChI: InChI=1S/C13H11FN2O4/c1-2-20-13(19)12-10(17)7-11(18)16(15-12)9-5-3-8(14)4-6-9/h3-7,17H,2H2,1H3
• InChIKey: ZUYNPOMQPVLCSK-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD00243750
• PubChem SID: 162099287
• PubChem CID: 54699288

理论计算性质

• Acid pKa: 4.282397
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.93520623
• LogD (pH = 7.4): -0.79949546
• Log P: 2.176244
• 摩尔折射率: 68.6081 cm^3
• 极化性: 25.370127 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

分子性质

理化性质

• 分配系数: 1.93

产品相关信息

• 纯度: 95+%