6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridazine-3-carboxylic acid

• ChemBase编号: 249847
• 分子式: C13H9F3N2O3
• 平均质量: 298.2173696
• 单一同位素质量: 298.05652682
• SMILES: n1n(c(cc(=O)c1C(=O)O)C)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: OC(=O)c1nn(c2cccc(c2)C(F)(F)F)c(cc1=O)C
• InChI: InChI=1S/C13H9F3N2O3/c1-7-5-10(19)11(12(20)21)17-18(7)9-4-2-3-8(6-9)13(14,15)16/h2-6H,1H3,(H,20,21)
• InChIKey: XINSQSOKQMDVOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridazine-3-carboxylic acid
• IUPAC传统名: 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylic acid
• 别名: 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridazine-3-carboxylic acid

登记号

• MDL号: MFCD07324838
• PubChem SID: 164305757
• PubChem CID: 4962738

理论计算性质

• Acid pKa: 3.3962624
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3375728
• LogD (pH = 7.4): 0.024863284
• Log P: 3.4287207
• 摩尔折射率: 79.0356 cm^3
• 极化性: 24.19466 Å^3
• 极化表面积: 69.97 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: 16 - 18°C
• 疏水性(logP): 3.3

产品相关信息

• 纯度: 95%