5-bromo-3-ethoxypyrazin-2-amine

• ChemBase ID: 294188
• Molecular Formular: C6H8BrN3O
• Molecular Mass: 218.05122
• Monoisotopic Mass: 216.98507389
• SMILES: CCOc1nc(Br)cnc1N
• Canonical SMILES: CCOc1nc(Br)cnc1N
• InChI: InChI=1S/C6H8BrN3O/c1-2-11-6-5(8)9-3-4(7)10-6/h3H,2H2,1H3,(H2,8,9)
• InChIKey: SZVPSYHZBDHGGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-3-ethoxypyrazin-2-amine
• IUPAC Traditional name: 5-bromo-3-ethoxypyrazin-2-amine
• Synonyms: 2-Amino-5-bromo-3-ethoxypyrazine

Database IDs

• CAS Number: 77112-66-4
• PubChem SID: 180679719
• PubChem CID: 12674611

CALCULATED PROPERTIES

• Acid pKa: 17.451433
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0712899
• LogD (pH = 7.4): 1.0713012
• Log P: 1.0713013
• Molar Refractivity: 46.7484 cm^3
• Polarizability: 17.096907 Å^3
• Polar Surface Area: 61.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%