3-[1-(2,4-difluorophenyl)-2,5-dioxoimidazolidin-4-yl]propanoic acid

• ChemBase编号: 271797
• 分子式: C12H10F2N2O4
• 平均质量: 284.2156064
• 单一同位素质量: 284.06086325
• SMILES: N1(C(=O)NC(C1=O)CCC(=O)O)c1c(cc(cc1)F)F
• Canonical SMILES: OC(=O)CCC1NC(=O)N(C1=O)c1ccc(cc1F)F
• InChI: InChI=1S/C12H10F2N2O4/c13-6-1-3-9(7(14)5-6)16-11(19)8(15-12(16)20)2-4-10(17)18/h1,3,5,8H,2,4H2,(H,15,20)(H,17,18)
• InChIKey: PPLJSQCUFDWYHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2,4-difluorophenyl)-2,5-dioxoimidazolidin-4-yl]propanoic acid
• IUPAC传统名: 3-[1-(2,4-difluorophenyl)-2,5-dioxoimidazolidin-4-yl]propanoic acid
• 别名: 3-[1-(2,4-difluorophenyl)-2,5-dioxoimidazolidin-4-yl]propanoic acid

登记号

• MDL号: MFCD13744126
• PubChem SID: 164327707
• PubChem CID: 43624647

理论计算性质

• Acid pKa: 3.5079026
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0516444
• LogD (pH = 7.4): -2.4405797
• Log P: 0.93243146
• 摩尔折射率: 61.4375 cm^3
• 极化性: 23.29796 Å^3
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 183 - 185°C
• 疏水性(logP): -0.039

产品相关信息

• 纯度: 95%