2-(4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetic acid

• ChemBase编号: 18211
• 分子式: C12H12N2O4
• 平均质量: 248.23468
• 单一同位素质量: 248.07970687
• SMILES: N1(C(=O)NC(C1=O)(c1ccccc1)C)CC(=O)O
• Canonical SMILES: OC(=O)CN1C(=O)NC(C1=O)(C)c1ccccc1
• InChI: InChI=1S/C12H12N2O4/c1-12(8-5-3-2-4-6-8)10(17)14(7-9(15)16)11(18)13-12/h2-6H,7H2,1H3,(H,13,18)(H,15,16)
• InChIKey: HUTGHTWQKNQAIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetic acid
• IUPAC传统名: (4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetic acid
• 别名: (4-Methyl-2,5-dioxo-4-phenyl-imidazolidin-1-yl)-acetic acid; (4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetic acid

登记号

• CAS号: 726-88-5
• MDL号: MFCD06655093
• PubChem SID: 160981518
• PubChem CID: 3522017

理论计算性质

• Acid pKa: 3.7052805
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1730726
• LogD (pH = 7.4): -2.682834
• Log P: 0.6206342
• 摩尔折射率: 61.0986 cm^3
• 极化性: 23.670427 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: 170 - 172°C
• 疏水性(logP): -0.205

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95%