2-[(1E)-{[(methoxycarbonyl)amino]imino}methyl]quinoxaline-1,4-diium-1,4-bis(olate)

• ChemBase编号: 105793
• 分子式: C11H10N4O4
• 平均质量: 262.2215
• 单一同位素质量: 262.07020482
• SMILES: COC(=O)N/N=C/c1[n+]([O-])c2c(cccc2)[n+]([O-])c1
• Canonical SMILES: COC(=O)N/N=C/c1c[n+]([O-])c2c([n+]1[O-])cccc2
• InChI: InChI=1S/C11H10N4O4/c1-19-11(16)13-12-6-8-7-14(17)9-4-2-3-5-10(9)15(8)18/h2-7H,1H3,(H,13,16)
• InChIKey: OVGGLBAWFMIPPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1E)-{[(methoxycarbonyl)amino]imino}methyl]quinoxaline-1,4-diium-1,4-bis(olate); 2-({[(methoxycarbonyl)amino]imino}methyl)quinoxaline-1,4-diium-1,4-bis(olate); 3-({[(methoxycarbonyl)amino]imino}methyl)quinoxaline-1,4-diium-1,4-bis(olate); 3-[(1E)-{[(methoxycarbonyl)amino]imino}methyl]quinoxaline-1,4-diium-1,4-bis(olate)
• IUPAC传统名: 2-[(1E)-{[(methoxycarbonyl)amino]imino}methyl]quinoxaline-1,4-diium-1,4-bis(olate); 2-({[(methoxycarbonyl)amino]imino}methyl)quinoxaline-1,4-diium-1,4-bis(olate); 3-({[(methoxycarbonyl)amino]imino}methyl)quinoxaline-1,4-diium-1,4-bis(olate); carbadox
• 别名: 3-(2-Quinoxalinylmethylene)carbazic acid methyl ester N,N′-dioxide; Carbadox; (2-Quinoxalinylmethylene)hydrazinecarboxylic Acid Methyl Ester N,N'-Dioxide; 2-Formylquinoxaline-1,4-dioxide Carbomethoxyhydrazone; Fortigro; GS 6244; Getroxel; Mecadox; 3-[2-Quinoxalinylmethylene]carbazic acid methyl ester-N,N'-dioxide; CARBADOX

登记号

• CAS号: 6804-07-5
• EC号: 229-879-0
• MDL号: MFCD00057293
• PubChem SID: 162087174; 24892894
• PubChem CID: 5353472
• CHEMBL: 13779
• Chemspider ID: 10606106
• 维基百科标题: Carbadox

理论计算性质

• Acid pKa: 10.497009
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4176946
• LogD (pH = 7.4): -0.4179813
• Log P: -0.41767347
• 摩尔折射率: 67.5689 cm^3
• 极化性: 25.215378 Å^3
• 极化表面积: 104.57 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: Insoluble in water
• 外观: Yellow Crystalline Solid; Yellow crystals
• 熔点: 239.5 °C; 239.5-240°C; 245-248°C
• 闪点: 18 °C; 64.4 °F
• 密度: 1.44 g/cm^3

安全信息

• 保存条件: 2-8°C
• RTECS编号: FE2779000
• 欧盟危险性物质标志: 易燃性(Flammable) (F); 有毒(Toxic) (T)
• 联合国危险货物编号: 1325
• 德国WGK号: 3
• 联合国危险货物等级: 4.1
• 联合国危险货物包装类别(PG): 2
• 危险公开号: 45-11-22; R:11-22-45
• 安全公开号: 53-45; R R: R45, R11, R22; S: S53, S45; S:45-53
• 欧盟危险识别号(EUHIN): 11
• GHS危险品标识: GHS02; GHS07; GHS08
• GHS警示词: Danger
• GHS危险声明: H228-H302-H350
• GHS警示性声明: P201-P210-P308 + P313
• RID/ADR: UN 1325 4.1/PG 2
• 保存温度: 2-8°C

药理学性质

• 作用靶点: Others

产品相关信息

• 纯度: 97%
• 成盐信息: Free Base
• 适用性: suitable for 1694 per US EPA
• Empirical Formula (Hill Notation): C11H10N4O4

详细说明

MP Biomedicals - 02194154

Purity: 97%

Sigma Aldrich - C6770

Application
Carbadox has been used to suppress aldosterone production, to study the spread of shiga toxin-producing Escherichia coli (STEC) strains 1, and to compare different antimicrobial activities 2.
Carbadox is used to suppress aldosterone production.

Toronto Research Chemicals - C175825

Antimicrobial.

参考文献

• Thrasher, et al.: J. Anim. Sci., 26, 911 (1967)
• Hansen, L., et al.: Antimicrob. Agents Chemother., 48, 3332 (1967)
• Li, X., et al.: Drugs, 64, 159 (1967)
• Hansen, L., et al.: Microb. Drug Resist., 11, 378 (1967)