N-methyl-5-nitroquinoxalin-6-amine

• ChemBase ID: 173283
• Molecular Formular: C9H8N4O2
• Molecular Mass: 204.18542
• Monoisotopic Mass: 204.06472552
• SMILES: c1cnc2c(n1)c(c(cc2)NC)[N+](=O)[O-]
• Canonical SMILES: CNc1ccc2c(c1[N+](=O)[O-])nccn2
• InChI: InChI=1S/C9H8N4O2/c1-10-7-3-2-6-8(9(7)13(14)15)12-5-4-11-6/h2-5,10H,1H3
• InChIKey: UZKBVZMJKPXRTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-5-nitroquinoxalin-6-amine
• IUPAC Traditional name: N-methyl-5-nitroquinoxalin-6-amine
• Synonyms: N-Methyl-5-nitro-6-quinoxalinamine; 6-Methylamino-5-nitroquinoxaline

Database IDs

• CAS Number: 149703-58-2
• PubChem SID: 164229193
• PubChem CID: 3491714

CALCULATED PROPERTIES

• Acid pKa: 14.5544405
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3618327
• LogD (pH = 7.4): 1.3618406
• Log P: 1.3618407
• Molar Refractivity: 54.9689 cm^3
• Polarizability: 20.91 Å^3
• Polar Surface Area: 83.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: Golden Solid
• Melting Point: 176-177°C

Safety Information

• Storage Warning: Store in Freezer at -20°C