2-{4,6-dimethyl-2,5-dioxo-octahydroimidazo[4,5-d]imidazolidin-1-yl}acetic acid

• ChemBase编号: 13080
• 分子式: C8H12N4O4
• 平均质量: 228.20528
• 单一同位素质量: 228.08585488
• SMILES: C12C(N(C(=O)N1)CC(=O)O)N(C(=O)N2C)C
• Canonical SMILES: OC(=O)CN1C(=O)NC2C1N(C)C(=O)N2C
• InChI: InChI=1S/C8H12N4O4/c1-10-5-6(11(2)8(10)16)12(3-4(13)14)7(15)9-5/h5-6H,3H2,1-2H3,(H,9,15)(H,13,14)
• InChIKey: PPMXHIAQRHEMAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4,6-dimethyl-2,5-dioxo-octahydroimidazo[4,5-d]imidazolidin-1-yl}acetic acid
• IUPAC传统名: {4,6-dimethyl-2,5-dioxo-dihydro-3H-imidazo[4,5-d]imidazolidin-1-yl}acetic acid
• 别名: (4,6-Dimethyl-2,5-dioxo-hexahydro-imidazo-[4,5-d]imidazol-1-yl)-acetic acid

登记号

• MDL号: MFCD01971221
• PubChem SID: 160976387
• PubChem CID: 3146912

理论计算性质

• Acid pKa: 3.6432216
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.4004161
• LogD (pH = 7.4): -4.8742404
• Log P: -1.5467707
• 摩尔折射率: 50.2149 cm^3
• 极化性: 19.521334 Å^3
• 极化表面积: 93.19 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false