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

• ChemBase编号: 16775
• 分子式: C7H10N2O4
• 平均质量: 186.1653
• 单一同位素质量: 186.06405681
• SMILES: N1(C(=O)NC(C1=O)(C)C)CC(=O)O
• Canonical SMILES: OC(=O)CN1C(=O)NC(C1=O)(C)C
• InChI: InChI=1S/C7H10N2O4/c1-7(2)5(12)9(3-4(10)11)6(13)8-7/h3H2,1-2H3,(H,8,13)(H,10,11)
• InChIKey: UEBZIQDINQDHFR-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 177941-95-6
• MDL号: MFCD03965263
• PubChem SID: 160980082
• PubChem CID: 2386010

理论计算性质

• Acid pKa: 3.6140356
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.6288478
• LogD (pH = 7.4): -4.0851617
• 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

• 熔点: 167 - 169°C
• 疏水性(logP): -1.444

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95%