methyl 5-bromo-4-hydroxy-6-oxo-1-phenyl-1,6-dihydropyridazine-3-carboxylate

• ChemBase编号: 83765
• 分子式: C12H9BrN2O4
• 平均质量: 325.11486
• 单一同位素质量: 323.97456878
• SMILES: n1c(c(c(c(=O)n1c1ccccc1)Br)O)C(=O)OC
• Canonical SMILES: COC(=O)c1nn(c2ccccc2)c(=O)c(c1O)Br
• InChI: InChI=1S/C12H9BrN2O4/c1-19-12(18)9-10(16)8(13)11(17)15(14-9)7-5-3-2-4-6-7/h2-6,16H,1H3
• InChIKey: FOZLZGIOPRDAHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-bromo-4-hydroxy-6-oxo-1-phenyl-1,6-dihydropyridazine-3-carboxylate
• IUPAC传统名: methyl 5-bromo-4-hydroxy-6-oxo-1-phenylpyridazine-3-carboxylate
• 别名: methyl 5-bromo-4-hydroxy-6-oxo-1-phenyl-1,6-dihydropyridazine-3-carboxylate

登记号

• MDL号: MFCD00179904
• PubChem SID: 162070882
• PubChem CID: 54693747

理论计算性质

• Acid pKa: 2.1848717
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.60615957
• LogD (pH = 7.4): -1.0183774
• Log P: 2.5022278
• 摩尔折射率: 71.2524 cm^3
• 极化性: 26.663134 Å^3
• 极化表面积: 79.2 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true