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

• ChemBase编号: 243395
• 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)(c1c(cc(cc1)F)F)C)CC(=O)O
• Canonical SMILES: OC(=O)CN1C(=O)NC(C1=O)(C)c1ccc(cc1F)F
• InChI: InChI=1S/C12H10F2N2O4/c1-12(7-3-2-6(13)4-8(7)14)10(19)16(5-9(17)18)11(20)15-12/h2-4H,5H2,1H3,(H,15,20)(H,17,18)
• InChIKey: ZWPBYAOWRZBOCL-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD13635221
• PubChem SID: 164299305
• PubChem CID: 43247325

理论计算性质

• Acid pKa: 3.278658
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2971267
• LogD (pH = 7.4): -2.530506
• Log P: 0.90603805
• 摩尔折射率: 61.5314 cm^3
• 极化性: 23.309063 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): 1.458

产品相关信息

• 纯度: 95%