2,3-bis(hydroxymethyl)quinoxaline-1,4-diium-1,4-bis(olate)

• ChemBase编号: 179810
• 分子式: C10H10N2O4
• 平均质量: 222.1974
• 单一同位素质量: 222.06405681
• SMILES: [n+]1(c(c([n+](c2c1cccc2)[O-])CO)CO)[O-]
• Canonical SMILES: OCc1[n+]([O-])c2ccccc2[n+](c1CO)[O-]
• InChI: InChI=1S/C10H10N2O4/c13-5-9-10(6-14)12(16)8-4-2-1-3-7(8)11(9)15/h1-4,13-14H,5-6H2
• InChIKey: DOIGHQCAQBRSKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-bis(hydroxymethyl)quinoxaline-1,4-diium-1,4-bis(olate)
• IUPAC传统名: 2,3-bis(hydroxymethyl)quinoxaline-1,4-diium-1,4-bis(olate)
• 别名: 1,4-Dioxide; 2,3-Quinoxalinedimethanol; Dioxidine

登记号

• CAS号: 17311-31-8
• PubChem SID: 164235720
• PubChem CID: 28467

理论计算性质

• Acid pKa: 13.093571
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5584834
• LogD (pH = 7.4): -1.5584842
• Log P: -1.5584834
• 摩尔折射率: 58.5892 cm^3
• 极化性: 21.947262 Å^3
• 极化表面积: 91.38 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 应用领域: Antibacterial agent; Antiseptic

参考文献

• Ahmad, Y. et al., J.O.C., 1966, 31, 2613-2616, (synth)
• Budanova, I.I. et al., Khim.-Farm. Zh., 1980, 14, 10-15, (metab, dioxide)
• Ryan, M.D. et al., J. Pharm. Sci., 1985, 74, 492-495, (dioxide, activity)