1-(carboxymethyl)-4,5-dimethyl-1H-imidazol-3-ium-3-olate

• ChemBase编号: 122480
• 分子式: C7H10N2O3
• 平均质量: 170.1659
• 单一同位素质量: 170.06914219
• SMILES: [n+]1(c(c(n(c1)CC(=O)O)C)C)[O-]
• Canonical SMILES: [O-][n+]1cn(c(c1C)C)CC(=O)O
• InChI: InChI=1S/C7H10N2O3/c1-5-6(2)9(12)4-8(5)3-7(10)11/h4H,3H2,1-2H3,(H,10,11)
• InChIKey: QUHKASGGNUOSPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(carboxymethyl)-4,5-dimethyl-1H-imidazol-3-ium-3-olate
• IUPAC传统名: 3-(carboxymethyl)-4,5-dimethylimidazol-1-ium-1-olate
• 别名: 1-(carboxymethyl)-4,5-dimethyl-1H-imidazole 3-oxide

登记号

• PubChem SID: 162216833
• PubChem CID: 14539056

理论计算性质

• Acid pKa: 3.5345001
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.833758
• LogD (pH = 7.4): -3.239466
• Log P: 0.12561485
• 摩尔折射率: 42.7078 cm^3
• 极化性: 15.470856 Å^3
• 极化表面积: 67.69 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true