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

• ChemBase ID: 175833
• Molecular Formular: C12H13N3O4
• Molecular Mass: 263.24932
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

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

Database IDs

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

CALCULATED PROPERTIES

• Acid pKa: 10.155673
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3600178
• LogD (pH = 7.4): -1.3606839
• Log P: -1.3600092
• Molar Refractivity: 70.497 cm^3
• Polarizability: 25.95905 Å^3
• Polar Surface Area: 100.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO
• Apperance: Pale Yellow Solid
• Melting Point: 209°C (dec.)

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - O515002

A growth stimulant.

REFERENCES

• 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)