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

• ChemBase编号: 39990
• 分子式: C16H18N2O4
• 平均质量: 302.32512
• 单一同位素质量: 302.12665707
• SMILES: n1c(c(cc(=O)n1c1ccc(C(C)(C)C)cc1)O)C(=O)OC
• Canonical SMILES: COC(=O)c1nn(c2ccc(cc2)C(C)(C)C)c(=O)cc1O
• InChI: InChI=1S/C16H18N2O4/c1-16(2,3)10-5-7-11(8-6-10)18-13(20)9-12(19)14(17-18)15(21)22-4/h5-9,19H,1-4H3
• InChIKey: JSRGIZKBWYGPNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-(4-tert-butylphenyl)-4-hydroxy-6-oxo-1,6-dihydropyridazine-3-carboxylate
• IUPAC传统名: methyl 1-(4-tert-butylphenyl)-4-hydroxy-6-oxopyridazine-3-carboxylate
• 别名: Methyl 1-[4-(tert-butyl)phenyl]-4-hydroxy-6-oxo-1,6-dihydro-3-pyridazinecarboxylate

登记号

• MDL号: MFCD00244214
• PubChem SID: 161003297
• PubChem CID: 54680153

理论计算性质

• Acid pKa: 4.5500855
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2268257
• LogD (pH = 7.4): 0.45374104
• Log P: 3.2217903
• 摩尔折射率: 82.309 cm^3
• 极化性: 31.02389 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

• 熔点: 140 - 142 °C; 140-142°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%