2-bromo-5-(4-methylpiperazin-1-yl)pyrazine

• ChemBase ID: 804143
• Molecular Formular: C9H13BrN4
• Molecular Mass: 257.13032
• Monoisotopic Mass: 256.03235844
• SMILES: c1c(ncc(n1)N1CCN(CC1)C)Br
• Canonical SMILES: CN1CCN(CC1)c1ncc(nc1)Br
• InChI: InChI=1S/C9H13BrN4/c1-13-2-4-14(5-3-13)9-7-11-8(10)6-12-9/h6-7H,2-5H2,1H3
• InChIKey: YVQREONPNAGFGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-5-(4-methylpiperazin-1-yl)pyrazine
• IUPAC Traditional name: 2-bromo-5-(4-methylpiperazin-1-yl)pyrazine
• Synonyms: 2-BROMO-5-(4-METHYLPIPERAZIN-1-YL)PYRAZINE

Database IDs

• CAS Number: 955050-06-3

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.67909694
• LogD (pH = 7.4): 0.83331406
• Log P: 1.0617965
• Molar Refractivity: 61.0014 cm^3
• Polarizability: 22.574575 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%