3-bromo-5-methylpyrazin-2-amine

• ChemBase ID: 53131
• Molecular Formular: C5H6BrN3
• Molecular Mass: 188.02524
• Monoisotopic Mass: 186.97450921
• SMILES: c1(cnc(c(n1)Br)N)C
• Canonical SMILES: Cc1cnc(c(n1)Br)N
• InChI: InChI=1S/C5H6BrN3/c1-3-2-8-5(7)4(6)9-3/h2H,1H3,(H2,7,8)
• InChIKey: VQNGEHYFPRPIGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5-methylpyrazin-2-amine
• IUPAC Traditional name: 3-bromo-5-methylpyrazin-2-amine
• Synonyms: 2-Amino-3-bromo-5-methylpyrazine

Database IDs

• CAS Number: 74290-65-6
• MDL Number: MFCD09750037
• PubChem SID: 162057894
• PubChem CID: 9899043

CALCULATED PROPERTIES

• Acid pKa: 18.873247
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.40905058
• LogD (pH = 7.4): 0.40907702
• Log P: 0.40907735
• Molar Refractivity: 39.8146 cm^3
• Polarizability: 14.46313 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%