1-hydroxy-4-[(hydroxyimino)methyl]-2,2,5,5-tetramethyl-2,5-dihydro-1H-imidazol-3-ium-3-olate

• ChemBase编号: 74116
• 分子式: C8H15N3O3
• 平均质量: 201.223
• 单一同位素质量: 201.11134136
• SMILES: [N+]1(=C(C(N(C1(C)C)O)(C)C)/C=N/O)[O-]
• Canonical SMILES: O/N=C/C1=[N+]([O-])C(N(C1(C)C)O)(C)C
• InChI: InChI=1S/C8H15N3O3/c1-7(2)6(5-9-12)10(13)8(3,4)11(7)14/h5,12,14H,1-4H3
• InChIKey: FQOGJIQWQOEKLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-hydroxy-4-[(hydroxyimino)methyl]-2,2,5,5-tetramethyl-2,5-dihydro-1H-imidazol-3-ium-3-olate
• IUPAC传统名: 3-hydroxy-5-[(hydroxyimino)methyl]-2,2,4,4-tetramethylimidazol-1-ium-1-olate
• 别名: 1-Hydroxy-2,2,5,5-tetramethyl-4-[(hydroxyimino)methyl]imidazole-3-oxide

登记号

• CAS号: 49837-80-1
• MDL号: MFCD00473990
• PubChem SID: 162039035
• PubChem CID: 5906581

理论计算性质

• Acid pKa: 7.519873
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.66515124
• LogD (pH = 7.4): 0.42544252
• Log P: 0.6693128
• 摩尔折射率: 53.0944 cm^3
• 极化性: 19.597704 Å^3
• 极化表面积: 84.81 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 162-164°C

安全信息

• 保存注意事项: Irritant