6-bromo-3-imino-3,4-dihydropyrazine-2-carbonitrile

• ChemBase ID: 293434
• Molecular Formular: C5H3BrN4
• Molecular Mass: 199.00812
• Monoisotopic Mass: 197.95410812
• SMILES: C(#N)c1nc(c[nH]c1=N)Br
• Canonical SMILES: Brc1c[nH]c(=N)c(n1)C#N
• InChI: InChI=1S/C5H3BrN4/c6-4-2-9-5(8)3(1-7)10-4/h2H,(H2,8,9)
• InChIKey: XXCFWGIRIFRPER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-3-imino-3,4-dihydropyrazine-2-carbonitrile
• IUPAC Traditional name: 6-bromo-3-imino-4H-pyrazine-2-carbonitrile
• Synonyms: 3-Amino-6-bromopyrazine-2-carbonitrile

Database IDs

• CAS Number: 17231-51-5
• MDL Number: MFCD06658300
• PubChem SID: 180678965
• PubChem CID: 11052611

CALCULATED PROPERTIES

• Acid pKa: 8.827107
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.79216397
• LogD (pH = 7.4): 0.78623176
• Log P: 0.8008534
• Molar Refractivity: 59.7663 cm^3
• Polarizability: 14.412186 Å^3
• Polar Surface Area: 72.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%