3,5-dibromo-1-methyl-1,2-dihydropyrazin-2-one

• ChemBase ID: 69205
• Molecular Formular: C5H4Br2N2O
• Molecular Mass: 267.90606
• Monoisotopic Mass: 265.86903676
• SMILES: c1(=O)c(nc(cn1C)Br)Br
• Canonical SMILES: Cn1cc(Br)nc(c1=O)Br
• InChI: InChI=1S/C5H4Br2N2O/c1-9-2-3(6)8-4(7)5(9)10/h2H,1H3
• InChIKey: LNVJQIHAUHVGEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dibromo-1-methyl-1,2-dihydropyrazin-2-one
• IUPAC Traditional name: 3,5-dibromo-1-methylpyrazin-2-one
• Synonyms: 3,5-Dibromo-1-methylpyrazin-2(1H)-one

Database IDs

• CAS Number: 87486-34-8
• MDL Number: MFCD12022617
• PubChem SID: 162034934
• PubChem CID: 13062969

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3024819
• LogD (pH = 7.4): 1.3024819
• Log P: 1.3024819
• Molar Refractivity: 54.3231 cm^3
• Polarizability: 17.018717 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+%