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

• ChemBase编号: 245503
• 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)(c1cc(c(cc1)F)F)C)CC(=O)O
• Canonical SMILES: OC(=O)CN1C(=O)NC(C1=O)(C)c1ccc(c(c1)F)F
• InChI: InChI=1S/C12H10F2N2O4/c1-12(6-2-3-7(13)8(14)4-6)10(19)16(5-9(17)18)11(20)15-12/h2-4H,5H2,1H3,(H,15,20)(H,17,18)
• InChIKey: AHGHVVOXDHGYMK-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD09049925
• PubChem SID: 164301413
• PubChem CID: 16777466

理论计算性质

• Acid pKa: 3.2786834
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2970963
• LogD (pH = 7.4): -2.5300224
• Log P: 0.90603805
• 摩尔折射率: 61.5314 cm^3
• 极化性: 23.3073 Å^3
• 极化表面积: 86.71 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

• 疏水性(logP): 1.388

产品相关信息

• 纯度: 95%