5-bromoquinoxalin-6-amine

• ChemBase ID: 67920
• Molecular Formular: C8H6BrN3
• Molecular Mass: 224.05734
• Monoisotopic Mass: 222.97450921
• SMILES: n1ccnc2c(c(ccc12)N)Br
• Canonical SMILES: Nc1ccc2c(c1Br)nccn2
• InChI: InChI=1S/C8H6BrN3/c9-7-5(10)1-2-6-8(7)12-4-3-11-6/h1-4H,10H2
• InChIKey: IRAOSCSPAYZRJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromoquinoxalin-6-amine
• IUPAC Traditional name: 5-bromoquinoxalin-6-amine
• Synonyms: 6-Amino-5-bromoquinoxaline; 6-Amino-5-bromoquinoxaline 98%; 5-Bromo-6-quinoxalinamine; 5-Bromo-6-aminoquinoxaline

Database IDs

• CAS Number: 50358-63-9
• MDL Number: MFCD00799024
• PubChem SID: 162033655
• PubChem CID: 14928442

CALCULATED PROPERTIES

• Log P: 1.2389051
• Molar Refractivity: 49.7736 cm^3
• Polarizability: 19.936722 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2385075
• LogD (pH = 7.4): 1.2389001

PROPERTIES

Physical Property

• Apperance: Yellow Solid
• Melting Point: 151-153°C

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%

DETAILS

Toronto Research Chemicals - A601885

A metabolite of Brimonidine.

REFERENCES

• Jeon, Y. T., et al.: Bioorg. Med. Chem. Lett., 5, 2255 (1995)