3-amino-6-bromopyrazine-2-carbaldehyde

• ChemBase ID: 65790
• Molecular Formular: C5H4BrN3O
• Molecular Mass: 202.00876
• Monoisotopic Mass: 200.95377376
• SMILES: c1(cnc(c(n1)C=O)N)Br
• Canonical SMILES: O=Cc1nc(Br)cnc1N
• InChI: InChI=1S/C5H4BrN3O/c6-4-1-8-5(7)3(2-10)9-4/h1-2H,(H2,7,8)
• InChIKey: MVAXLZNZPNMCGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-6-bromopyrazine-2-carbaldehyde
• IUPAC Traditional name: 3-amino-6-bromopyrazine-2-carbaldehyde
• Synonyms: 3-Amino-6-bromopyrazine-2-carbaldehyde

Database IDs

• CAS Number: 1196156-63-4
• MDL Number: MFCD13190077
• PubChem SID: 162031529
• PubChem CID: 56965721

CALCULATED PROPERTIES

• Acid pKa: 17.390606
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.31475
• LogD (pH = 7.4): 1.3147526
• Log P: 1.3147526
• Molar Refractivity: 41.4219 cm^3
• Polarizability: 14.725769 Å^3
• Polar Surface Area: 68.87 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%; 98%