2-{[2-hydroxy(2H4)ethyl]carbamoyl}-3-methylquinoxaline-1,4-diium-1,4-bis(olate)

• ChemBase编号: 175833
• 分子式: C12H13N3O4
• 平均质量: 263.24932
• 单一同位素质量: 263.09060591
• SMILES: c1ccc2c(c1)[n+](c(c([n+]2[O-])C)C(=O)NCCO)[O-]
• Canonical SMILES: OCCNC(=O)c1c(C)[n+]([O-])c2c([n+]1[O-])cccc2
• InChI: InChI=1S/C12H13N3O4/c1-8-11(12(17)13-6-7-16)15(19)10-5-3-2-4-9(10)14(8)18/h2-5,16H,6-7H2,1H3,(H,13,17)
• InChIKey: TURHTASYUMWZCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-hydroxy(^2H₄)ethyl]carbamoyl}-3-methylquinoxaline-1,4-diium-1,4-bis(olate)
• IUPAC传统名: 2-{[2-hydroxy(^2H₄)ethyl]carbamoyl}-3-methylquinoxaline-1,4-diium-1,4-bis(olate)
• 别名: N-(2-Hydroxyethyl-d4)-3-methyl-2-quinoxalinecarboxamide 1,4-Dioxide; Bayernox-d4; BayoNox-d4; Bisergon-d4; Fedan-d4; NSC 634933-d4; Olaquindox-d4

登记号

• CAS号: 1189487-82-8
• PubChem SID: 164231743
• PubChem CID: 46782628

理论计算性质

• Acid pKa: 10.155673
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3600178
• LogD (pH = 7.4): -1.3606839
• Log P: -1.3600092
• 摩尔折射率: 70.497 cm^3
• 极化性: 25.95905 Å^3
• 极化表面积: 100.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO
• 外观: Pale Yellow Solid
• 熔点: 209°C (dec.)

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - O515002

A growth stimulant.

参考文献

• Barber, R.S., et al.: Anim. Feed Sci. Technol., 4, 117 (1979)
• Kwaga, J., et al.: Antimicrob. Agents Chemother., 34, 2423 (1979)
• Hugot, J., et al.: Lancet, 362, 2012 (1979)