2-methylquinoxaline-1,4-diium-1,4-bis(olate)

• ChemBase编号: 82887
• 分子式: C9H8N2O2
• 平均质量: 176.17202
• 单一同位素质量: 176.05857751
• SMILES: [n+]1(c(c[n+](c2ccccc12)[O-])C)[O-]
• Canonical SMILES: Cc1c[n+]([O-])c2c([n+]1[O-])cccc2
• InChI: InChI=1S/C9H8N2O2/c1-7-6-10(12)8-4-2-3-5-9(8)11(7)13/h2-6H,1H3
• InChIKey: PZUHHXFIMAEXGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methylquinoxaline-1,4-diium-1,4-bis(olate); 3-methylquinoxaline-1,4-diium-1,4-bis(olate)
• IUPAC传统名: 2-methylquinoxaline-1,4-diium-1,4-bis(olate); 3-methylquinoxaline-1,4-diium-1,4-bis(olate)
• 别名: 2-Methylquinoxaline N,N'-dioxide; 2-Methylquinoxaline di-N-oxide; NSC 47509; NSC 47510; NSC 48949; 2-Methylquinoxaline 1,4-Dioxide; 2-methylquinoxalinediium-1,4-diolate

登记号

• CAS号: 6639-86-7
• MDL号: MFCD00047589
• PubChem SID: 162070006
• PubChem CID: 81144

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.18181182
• LogD (pH = 7.4): -0.18181168
• Log P: -0.18181168
• 摩尔折射率: 50.3836 cm^3
• 极化性: 18.752142 Å^3
• 极化表面积: 50.92 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane
• 外观: Yellow Solid

安全信息

• 保存条件: Refrigerator, under inert atmosphere

详细说明

Toronto Research Chemicals - M326390

Quinoxaline derivative. Bactericidal activity.