3-amino-6-bromopyrazine-2-carbonitrile

• ChemBase ID: 66575
• Molecular Formular: C5H3BrN4
• Molecular Mass: 199.00812
• Monoisotopic Mass: 197.95410812
• SMILES: c1(c(ncc(n1)Br)N)C#N
• Canonical SMILES: N#Cc1nc(Br)cnc1N
• 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: 3-amino-6-bromopyrazine-2-carbonitrile
• IUPAC Traditional name: 3-amino-6-bromopyrazine-2-carbonitrile
• Synonyms: 3-Amino-6-bromopyrazine-2-carbonitrile

Database IDs

• CAS Number: 17231-51-5
• PubChem SID: 162032312
• PubChem CID: 11052611

CALCULATED PROPERTIES

• Acid pKa: 17.006851
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5196537
• LogD (pH = 7.4): 0.5196537
• Log P: 0.5196537
• Molar Refractivity: 40.5727 cm^3
• Polarizability: 14.6211815 Å^3
• Polar Surface Area: 75.59 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%