3-(difluoromethyl)-4-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-3-hydroxybutanoic acid

• ChemBase编号: 281185
• 分子式: C13H11F2NO5
• 平均质量: 299.2269464
• 单一同位素质量: 299.0605289
• SMILES: N1(C(=O)c2c(C1=O)cccc2)CC(CC(=O)O)(C(F)F)O
• Canonical SMILES: FC(C(CC(=O)O)(CN1C(=O)c2c(C1=O)cccc2)O)F
• InChI: InChI=1S/C13H11F2NO5/c14-12(15)13(21,5-9(17)18)6-16-10(19)7-3-1-2-4-8(7)11(16)20/h1-4,12,21H,5-6H2,(H,17,18)
• InChIKey: KKLJFSGHATVADT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(difluoromethyl)-4-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-3-hydroxybutanoic acid
• IUPAC传统名: 3-(difluoromethyl)-4-(1,3-dioxoisoindol-2-yl)-3-hydroxybutanoic acid
• 别名: 3-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl]-4,4-difluoro-3-hydroxybutanoic acid

登记号

• MDL号: MFCD11099905
• PubChem SID: 180666716
• PubChem CID: 43810941

理论计算性质

• Acid pKa: 3.8688133
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2439036
• LogD (pH = 7.4): -2.837568
• Log P: 0.39186466
• 摩尔折射率: 65.408 cm^3
• 极化性: 24.328535 Å^3
• 极化表面积: 94.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 0.716

产品相关信息

• 纯度: 95%