2-[(2-hydroxyethyl)carbamoyl]-3-methylquinoxaline-1,4-diium-1,4-bis(olate)

• ChemBase ID: 105796
• Molecular Formular: C12H13N3O4
• Molecular Mass: 263.24932
• Monoisotopic Mass: 263.09060591
• SMILES: Cc1[n+]([O-])c2c(cccc2)[n+]([O-])c1C(=O)NCCO
• 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-hydroxyethyl)carbamoyl]-3-methylquinoxaline-1,4-diium-1,4-bis(olate); 3-[(2-hydroxyethyl)carbamoyl]-2-methylquinoxaline-1,4-diium-1,4-bis(olate)
• IUPAC Traditional name: 2-[(2-hydroxyethyl)carbamoyl]-3-methylquinoxaline-1,4-diium-1,4-bis(olate); 3-[(2-hydroxyethyl)carbamoyl]-2-methylquinoxaline-1,4-diium-1,4-bis(olate)
• Synonyms: Fedan; NSC 634933; 2-((2-Hydroxyethyl)carbamoyl)-3-methylquinoxaline 1,4-dioxide; Olaquindox; N-(2-Hydroxyethyl)-3-methyl-2-quinoxalinecarboxamide 1,4-dioxide; Olachindox; Bisergon; Bayernox; Bayonox; OLAQUINDOX; N-(2-羟乙基)-3-甲基-2-喹喔啉甲酰胺 1,4-二氧化物; 喹乙醇

Database IDs

• CAS Number: 23696-28-8
• EC Number: 245-832-7
• MDL Number: MFCD00210341
• PubChem SID: 24860694; 162092694
• PubChem CID: 71905

CALCULATED PROPERTIES

• Acid pKa: 10.593044
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.894068
• LogD (pH = 7.4): -1.8942964
• Log P: -1.8940496
• Molar Refractivity: 69.5599 cm^3
• Polarizability: 25.959 Å^3
• Polar Surface Area: 103.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO (sparingly); Water
• Apperance: Yellow Solid
• Melting Point: 192-194°C (dec.); 217°C

Safety Information

• Storage Condition: 2-8°C; Refrigerator, Under Inert Atmosphere
• RTECS: VD1582000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-42; R:40/22-43
• Safety Statements: 22; S:28-29-36/37/39-45-53
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H334
• GHS Precautionary statements: P261-P342 + P311
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 95+%; 98%
• Grade: VETRANAL™, analytical standard
• Empirical Formula (Hill Notation): C12H13N3O4

DETAILS

MP Biomedicals - 02194173

Purity: 98%
Acts as a growth stimulant.

Sigma Aldrich - 33987

Legal Information
VETRANAL is a trademark of Sigma-Aldrich Co. LLC

Toronto Research Chemicals - O515000

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)