N,2,3-trimethyl-5-nitroquinoxalin-6-amine

• ChemBase ID: 179061
• Molecular Formular: C11H12N4O2
• Molecular Mass: 232.23858
• Monoisotopic Mass: 232.09602564
• SMILES: c1(c(nc2c(n1)c(c(cc2)NC)[N+](=O)[O-])C)C
• Canonical SMILES: CNc1ccc2c(c1[N+](=O)[O-])nc(c(n2)C)C
• InChI: InChI=1S/C11H12N4O2/c1-6-7(2)14-10-8(13-6)4-5-9(12-3)11(10)15(16)17/h4-5,12H,1-3H3
• InChIKey: VXOPUQFYKSHUOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,2,3-trimethyl-5-nitroquinoxalin-6-amine
• IUPAC Traditional name: N,2,3-trimethyl-5-nitroquinoxalin-6-amine
• Synonyms: N,2,3-Trimethyl-5-nitro-6-quinoxalinamine

Database IDs

• CAS Number: 107095-00-1
• PubChem SID: 164234971
• PubChem CID: 13612257

CALCULATED PROPERTIES

• Acid pKa: 14.521312
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6245478
• LogD (pH = 7.4): 1.6245806
• Log P: 1.624581
• Molar Refractivity: 64.1519 cm^3
• Polarizability: 24.430735 Å^3
• Polar Surface Area: 83.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Methanol
• Apperance: Brown Solid

DETAILS

Toronto Research Chemicals - T787300

A mutagen itself, and used as a reagent to prepare other mutagens commonly found in food

REFERENCES

• Lovelette, C., et al.: J. Agric. Food Chem., 35, 912 (1987)