methyl 4-hydroxy-6-oxo-1-[3-(trifluoromethyl)phenyl]-1,6-dihydropyridazine-3-carboxylate

• ChemBase编号: 41579
• 分子式: C13H9F3N2O4
• 平均质量: 314.2167696
• 单一同位素质量: 314.05144144
• SMILES: n1n(c(=O)cc(c1C(=O)OC)O)c1cc(ccc1)C(F)(F)F
• Canonical SMILES: COC(=O)c1nn(c2cccc(c2)C(F)(F)F)c(=O)cc1O
• InChI: InChI=1S/C13H9F3N2O4/c1-22-12(21)11-9(19)6-10(20)18(17-11)8-4-2-3-7(5-8)13(14,15)16/h2-6,19H,1H3
• InChIKey: WTLMSGGYGXMVQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-hydroxy-6-oxo-1-[3-(trifluoromethyl)phenyl]-1,6-dihydropyridazine-3-carboxylate
• IUPAC传统名: methyl 4-hydroxy-6-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate
• 别名: Methyl 1,6-dihydro-4-hydroxy-6-oxo-1-[3-(trifluoromethyl)phenyl]pyridazin-3-carboxylate 97%; methyl 4-hydroxy-6-oxo-1-[3-(trifluoromethyl)phenyl]-1,6-dihydro-3-pyridazinecarboxylate; Methyl 4-hydroxy-6-oxo-1-[3-(trifluoromethyl)-phenyl]-1,6-dihydro-3-pyridazinecarboxylate

登记号

• CAS号: 121582-55-6
• MDL号: MFCD00141006
• PubChem SID: 162046342
• PubChem CID: 54710777

理论计算性质

• Acid pKa: 3.9578218
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0045664
• LogD (pH = 7.4): -0.62817776
• Log P: 2.5545826
• 摩尔折射率: 69.6168 cm^3
• 极化性: 25.130106 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: 119 - 121 °C; 119-121°C

安全信息

• 保存注意事项: IRRITANT; Irritant
• TSCA收录: false

产品相关信息

• 纯度: >95%