2-(5,5-dimethyl-2,4-dioxoimidazolidin-1-yl)acetic acid

• ChemBase编号: 25263
• 分子式: C7H10N2O4
• 平均质量: 186.1653
• 单一同位素质量: 186.06405681
• SMILES: C1(=O)NC(=O)C(N1CC(=O)O)(C)C
• Canonical SMILES: OC(=O)CN1C(=O)NC(=O)C1(C)C
• InChI: InChI=1S/C7H10N2O4/c1-7(2)5(12)8-6(13)9(7)3-4(10)11/h3H2,1-2H3,(H,10,11)(H,8,12,13)
• InChIKey: SOIADDHHXRYVFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5,5-dimethyl-2,4-dioxoimidazolidin-1-yl)acetic acid
• IUPAC传统名: (5,5-dimethyl-2,4-dioxoimidazolidin-1-yl)acetic acid
• 别名: 2-(5,5-dimethyl-2,4-dioxoimidazolidin-1-yl)acetic acid; (5,5-Dimethyl-2,4-dioxoimidazolidin-1-yl)-acetic acid; (5,5-dimethyl-2,4-dioxo-1-imidazolidinyl)acetic acid

登记号

• CAS号: 64942-63-8
• MDL号: MFCD08457314
• PubChem SID: 160988570
• PubChem CID: 22074113

理论计算性质

• Acid pKa: 3.620721
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.6224003
• LogD (pH = 7.4): -4.083095
• Log P: -0.747031
• 摩尔折射率: 41.2346 cm^3
• 极化性: 16.063112 Å^3
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): -0.119

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95%