6-oxo-1-(2,3,5,6-tetrafluorophenyl)-1,4,5,6-tetrahydropyridazine-3-carboxylic acid

• ChemBase编号: 233014
• 分子式: C11H6F4N2O3
• 平均质量: 290.1705528
• 单一同位素质量: 290.03145494
• SMILES: N1(c2c(c(cc(c2F)F)F)F)N=C(C(=O)O)CCC1=O
• Canonical SMILES: OC(=O)C1=NN(C(=O)CC1)c1c(F)c(F)cc(c1F)F
• InChI: InChI=1S/C11H6F4N2O3/c12-4-3-5(13)9(15)10(8(4)14)17-7(18)2-1-6(16-17)11(19)20/h3H,1-2H2,(H,19,20)
• InChIKey: HKUHQYDMVXEMBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-oxo-1-(2,3,5,6-tetrafluorophenyl)-1,4,5,6-tetrahydropyridazine-3-carboxylic acid
• IUPAC传统名: 6-oxo-1-(2,3,5,6-tetrafluorophenyl)-4,5-dihydropyridazine-3-carboxylic acid
• 别名: 6-oxo-1-(2,3,5,6-tetrafluorophenyl)-1,4,5,6-tetrahydropyridazine-3-carboxylic acid

登记号

• MDL号: MFCD04632079
• PubChem SID: 164288924
• PubChem CID: 4658045

理论计算性质

• Acid pKa: 1.8527383
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2937142
• LogD (pH = 7.4): -1.5355833
• Log P: 1.9897368
• 摩尔折射率: 56.7022 cm^3
• 极化性: 20.71142 Å^3
• 极化表面积: 69.97 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.026

产品相关信息

• 纯度: 95%