1-[(3,4-difluorophenyl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxylic acid

• ChemBase编号: 289266
• 分子式: C13H9F2NO3
• 平均质量: 265.2122664
• 单一同位素质量: 265.05504959
• SMILES: O=C(c1cccn(Cc2ccc(F)c(F)c2)c1=O)O
• Canonical SMILES: OC(=O)c1cccn(c1=O)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C13H9F2NO3/c14-10-4-3-8(6-11(10)15)7-16-5-1-2-9(12(16)17)13(18)19/h1-6H,7H2,(H,18,19)
• InChIKey: CQQJYSYNXKUWPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,4-difluorophenyl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxylic acid
• IUPAC传统名: 1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxylic acid
• 别名: 1-(3,4-Difluorobenzyl)-2-oxo-1,2-dihydropyridine-3-carboxylic acid

登记号

• CAS号: 1001413-01-9
• PubChem SID: 180674797
• PubChem CID: 53427969

理论计算性质

• Acid pKa: 3.5735626
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.08319348
• LogD (pH = 7.4): -1.5144254
• Log P: 1.837658
• 摩尔折射率: 64.0617 cm^3
• 极化性: 23.247322 Å^3
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 95+%