7-bromo-1H,2H,3H,4H-pyrido[2,3-b]pyrazine-2,3-dione

• ChemBase ID: 66888
• Molecular Formular: C7H4BrN3O2
• Molecular Mass: 242.02956
• Monoisotopic Mass: 240.94868838
• SMILES: c12c([nH]c(=O)c(=O)[nH]1)cc(cn2)Br
• Canonical SMILES: Brc1cnc2c(c1)[nH]c(=O)c(=O)[nH]2
• InChI: InChI=1S/C7H4BrN3O2/c8-3-1-4-5(9-2-3)11-7(13)6(12)10-4/h1-2H,(H,10,12)(H,9,11,13)
• InChIKey: SMQUNTGAPNGDHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromo-1H,2H,3H,4H-pyrido[2,3-b]pyrazine-2,3-dione
• IUPAC Traditional name: 7-bromo-1H,4H-pyrido[2,3-b]pyrazine-2,3-dione
• Synonyms: 7-Bromopyrido[2,3-b]pyrazine-2,3(1H,4H)-dione; 7-Bromo-1,4-dihydro-pyrido[2,3-b]pyrazine-2,3-dione

Database IDs

• CAS Number: 168123-82-8
• MDL Number: MFCD00460131
• PubChem SID: 162032624
• PubChem CID: 727370

CALCULATED PROPERTIES

• Acid pKa: 9.764019
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.777077
• LogD (pH = 7.4): 0.7753629
• Log P: 0.77714413
• Molar Refractivity: 50.7146 cm^3
• Polarizability: 17.924864 Å^3
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.753

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%