8-bromopyrido[3,4-b]pyrazine

• ChemBase ID: 87262
• Molecular Formular: C7H4BrN3
• Molecular Mass: 210.03076
• Monoisotopic Mass: 208.95885914
• SMILES: n1ccnc2c(cncc12)Br
• Canonical SMILES: Brc1cncc2c1nccn2
• InChI: InChI=1S/C7H4BrN3/c8-5-3-9-4-6-7(5)11-2-1-10-6/h1-4H
• InChIKey: ZTYZXYBIDNDPQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-bromopyrido[3,4-b]pyrazine
• IUPAC Traditional name: 8-bromopyrido[3,4-b]pyrazine
• Synonyms: 8-Bromopyrido[4,3-b]pyrazine

Database IDs

• CAS Number: 929074-45-3
• PubChem SID: 162074373
• PubChem CID: 17750138

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.8501234
• LogD (pH = 7.4): 0.85015815
• Log P: 0.8501586
• Molar Refractivity: 42.9163 cm^3
• Polarizability: 17.941422 Å^3
• Polar Surface Area: 38.67 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant