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

• ChemBase编号: 241083
• 分子式: C12H11BrN2O4
• 平均质量: 327.13074
• 单一同位素质量: 325.99021884
• SMILES: N1(C(=O)NC(C1=O)(c1ccc(cc1)Br)C)CC(=O)O
• Canonical SMILES: OC(=O)CN1C(=O)NC(C1=O)(C)c1ccc(cc1)Br
• InChI: InChI=1S/C12H11BrN2O4/c1-12(7-2-4-8(13)5-3-7)10(18)15(6-9(16)17)11(19)14-12/h2-5H,6H2,1H3,(H,14,19)(H,16,17)
• InChIKey: VSLWZARQHIUHNH-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD12622610
• PubChem SID: 164296993
• PubChem CID: 10969471

理论计算性质

• Acid pKa: 2.9500942
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1184636
• LogD (pH = 7.4): -2.0918894
• Log P: 1.3893868
• 摩尔折射率: 68.7214 cm^3
• 极化性: 26.649218 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

• 熔点: 247 - 249°C
• 疏水性(logP): 2.035

产品相关信息

• 纯度: 95%