7-bromo-8-methylpyrido[2,3-b]pyrazine

• ChemBase ID: 89130
• Molecular Formular: C8H6BrN3
• Molecular Mass: 224.05734
• Monoisotopic Mass: 222.97450921
• SMILES: n1c2c(ncc1)ncc(c2C)Br
• Canonical SMILES: Brc1cnc2c(c1C)nccn2
• InChI: InChI=1S/C8H6BrN3/c1-5-6(9)4-12-8-7(5)10-2-3-11-8/h2-4H,1H3
• InChIKey: BHHMPZQRVWVAAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromo-8-methylpyrido[2,3-b]pyrazine
• IUPAC Traditional name: 7-bromo-8-methylpyrido[2,3-b]pyrazine
• Synonyms: 7-Bromo-8-methyl-1,4,5-triazanaphthalene; 7-Bromo-8-methylpyrido[2,3-b]pyrazine

Database IDs

• CAS Number: 116605-69-7
• PubChem SID: 162076014
• PubChem CID: 33726435

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6884872
• LogD (pH = 7.4): 1.6885833
• Log P: 1.6885846
• Molar Refractivity: 49.5303 cm^3
• Polarizability: 19.063236 Å^3
• Polar Surface Area: 38.67 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive