6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridazine-3-carboxylic acid

• ChemBase编号: 250011
• 分子式: C13H9F3N2O3
• 平均质量: 298.2173696
• 单一同位素质量: 298.05652682
• SMILES: n1(nc(c(=O)cc1C)C(=O)O)c1c(C(F)(F)F)cccc1
• Canonical SMILES: OC(=O)c1nn(c(cc1=O)C)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C13H9F3N2O3/c1-7-6-10(19)11(12(20)21)17-18(7)9-5-3-2-4-8(9)13(14,15)16/h2-6H,1H3,(H,20,21)
• InChIKey: XNYGKODHZYWTOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridazine-3-carboxylic acid
• IUPAC传统名: 6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxylic acid
• 别名: 6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridazine-3-carboxylic acid

登记号

• MDL号: MFCD07339519
• PubChem SID: 164305921
• PubChem CID: 4962864

理论计算性质

• Acid pKa: 3.4041407
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3451067
• LogD (pH = 7.4): 0.02685533
• Log P: 3.4287207
• 摩尔折射率: 79.0356 cm^3
• 极化性: 24.195568 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: 145 - 147°C
• 疏水性(logP): 3.3

产品相关信息

• 纯度: 95%