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

• ChemBase编号: 40728
• 分子式: C13H12N2O5
• 平均质量: 276.24478
• 单一同位素质量: 276.07462149
• SMILES: n1c(c(cc(=O)n1c1ccc(cc1)OC)O)C(=O)OC
• Canonical SMILES: COc1ccc(cc1)n1nc(C(=O)OC)c(cc1=O)O
• InChI: InChI=1S/C13H12N2O5/c1-19-9-5-3-8(4-6-9)15-11(17)7-10(16)12(14-15)13(18)20-2/h3-7,16H,1-2H3
• InChIKey: IDXWGPJZRWLHPP-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 121582-61-4
• MDL号: MFCD00141150
• PubChem SID: 162045491
• PubChem CID: 54693104

理论计算性质

• Acid pKa: 4.41099
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.39761165
• LogD (pH = 7.4): -1.3604426
• Log P: 1.5190629
• 摩尔折射率: 70.1063 cm^3
• 极化性: 26.32658 Å^3
• 极化表面积: 88.43 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

• 熔点: 184 - 186 °C; 184-186°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%