2-[(1E)-({[(2H3)methoxycarbonyl]amino}imino)methyl]quinoxaline-1,4-diium-1,4-bis(olate)

• ChemBase ID: 163583
• Molecular Formular: C11H10N4O4
• Molecular Mass: 262.2215
• Monoisotopic Mass: 262.07020482
• SMILES: c1ccc2c(c1)[n+](c(c[n+]2[O-])/C=N/NC(=O)OC)[O-]
• 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)/b12-6+
• InChIKey: OVGGLBAWFMIPPY-WUXMJOGZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1E)-({[(^2H₃)methoxycarbonyl]amino}imino)methyl]quinoxaline-1,4-diium-1,4-bis(olate)
• IUPAC Traditional name: 2-[(1E)-({[(^2H₃)methoxycarbonyl]amino}imino)methyl]quinoxaline-1,4-diium-1,4-bis(olate)
• Synonyms: (2-Quinoxalinylmethylene)hydrazinecarboxylic Acid Methyl-d3 Ester N,N'-Dioxide; 2-Formylquinoxaline-1,4-dioxide Carbomethoxyhydrazone-d3; Fortigro-d3; GS 6244-d3; Getroxel-d3; Mecadox-d3; Carbadox-d3

Database IDs

• CAS Number: 1185240-06-5
• PubChem SID: 162257718
• PubChem CID: 46780165

CALCULATED PROPERTIES

• Acid pKa: 10.596717
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7063694
• LogD (pH = 7.4): -0.7066108
• Log P: -0.70636624
• Molar Refractivity: 68.242 cm^3
• Polarizability: 25.215378 Å^3
• Polar Surface Area: 101.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO
• Apperance: Yellow Solid
• Melting Point: >214°C (dec.)

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - C175827

Antimicrobial.

REFERENCES

• 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)