6-bromo-2-N-ethylpyrazine-2,3-diamine

• ChemBase ID: 66817
• Molecular Formular: C6H9BrN4
• Molecular Mass: 217.06646
• Monoisotopic Mass: 216.00105831
• SMILES: c1(c(nc(cn1)Br)NCC)N
• Canonical SMILES: CCNc1nc(Br)cnc1N
• InChI: InChI=1S/C6H9BrN4/c1-2-9-6-5(8)10-3-4(7)11-6/h3H,2H2,1H3,(H2,8,10)(H,9,11)
• InChIKey: FYOJEGNMDFDYBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-2-N-ethylpyrazine-2,3-diamine; 6-bromo-N2-ethylpyrazine-2,3-diamine
• IUPAC Traditional name: 6-bromo-2-N-ethylpyrazine-2,3-diamine; 6-bromo-N2-ethylpyrazine-2,3-diamine
• Synonyms: 2-Amino-5-bromo-3-(ethylamino)pyrazine

Database IDs

• CAS Number: 117719-10-5
• MDL Number: MFCD08460062
• PubChem SID: 162032553
• PubChem CID: 45789617

CALCULATED PROPERTIES

• Acid pKa: 18.686502
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.70173055
• LogD (pH = 7.4): 0.7017505
• Log P: 0.7017508
• Molar Refractivity: 50.479 cm^3
• Polarizability: 17.499588 Å^3
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%