5-bromopyrido[3,4-b]pyrazine

• ChemBase ID: 89129
• Molecular Formular: C7H4BrN3
• Molecular Mass: 210.03076
• Monoisotopic Mass: 208.95885914
• SMILES: n1c2c(ncc1)c(ncc2)Br
• Canonical SMILES: Brc1nccc2c1nccn2
• InChI: InChI=1S/C7H4BrN3/c8-7-6-5(1-2-11-7)9-3-4-10-6/h1-4H
• InChIKey: DTMRVXGSWHHFQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromopyrido[3,4-b]pyrazine
• IUPAC Traditional name: 5-bromopyrido[3,4-b]pyrazine
• Synonyms: 5-Bromo-1,4,6-triazanaphthalene; 5-Bromopyrido[3,4-b]pyrazine

Database IDs

• CAS Number: 1159829-75-0
• PubChem SID: 162076013
• PubChem CID: 71299541

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0554585
• LogD (pH = 7.4): 1.0556778
• Log P: 1.0556806
• Molar Refractivity: 43.7585 cm^3
• Polarizability: 17.991365 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