methyl 4-hydroxy-1-(4-methylphenyl)-6-oxo-1,6-dihydropyridazine-3-carboxylate

• ChemBase编号: 41578
• 分子式: C13H12N2O4
• 平均质量: 260.24538
• 单一同位素质量: 260.07970687
• SMILES: n1c(c(cc(=O)n1c1ccc(cc1)C)O)C(=O)OC
• Canonical SMILES: COC(=O)c1nn(c2ccc(cc2)C)c(=O)cc1O
• InChI: InChI=1S/C13H12N2O4/c1-8-3-5-9(6-4-8)15-11(17)7-10(16)12(14-15)13(18)19-2/h3-7,16H,1-2H3
• InChIKey: PUDLFGPVFPZEJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-hydroxy-1-(4-methylphenyl)-6-oxo-1,6-dihydropyridazine-3-carboxylate
• IUPAC传统名: methyl 4-hydroxy-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate
• 别名: Methyl 4-hydroxy-1-(4-methylphenyl)-6-oxo-1,6-dihydro-3-pyridazinecarboxylate

登记号

• MDL号: MFCD00141004
• PubChem SID: 162046341
• PubChem CID: 54678798

理论计算性质

• Acid pKa: 4.774984
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3908728
• LogD (pH = 7.4): -0.38488778
• Log P: 2.1901555
• 摩尔折射率: 68.6843 cm^3
• 极化性: 25.53063 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

分子性质

理化性质

• 熔点: 153 - 155 °C; 153-155°C

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: >95%