5-bromo-1-methyl-1,2-dihydropyrazin-2-one

• ChemBase ID: 69103
• Molecular Formular: C5H5BrN2O
• Molecular Mass: 189.01
• Monoisotopic Mass: 187.95852479
• SMILES: c1(=O)cnc(cn1C)Br
• Canonical SMILES: Brc1ncc(=O)n(c1)C
• InChI: InChI=1S/C5H5BrN2O/c1-8-3-4(6)7-2-5(8)9/h2-3H,1H3
• InChIKey: OUTMOQVYGNSIMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-1-methyl-1,2-dihydropyrazin-2-one
• IUPAC Traditional name: 5-bromo-1-methylpyrazin-2-one
• Synonyms: 5-Bromo-1-methyl-1H-pyrazin-2-one

Database IDs

• CAS Number: 1243288-53-0
• MDL Number: MFCD16659841
• PubChem SID: 162034832
• PubChem CID: 53418788

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.74917597
• LogD (pH = 7.4): 0.74917597
• Log P: 0.74917597
• Molar Refractivity: 46.9271 cm^3
• Polarizability: 13.8844795 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%