2-bromo-3-methyl-5-(piperazin-1-yl)pyrazine

• ChemBase ID: 801531
• Molecular Formular: C9H13BrN4
• Molecular Mass: 257.13032
• Monoisotopic Mass: 256.03235844
• SMILES: c1(c(ncc(n1)N1CCNCC1)Br)C
• Canonical SMILES: Cc1nc(cnc1Br)N1CCNCC1
• InChI: InChI=1S/C9H13BrN4/c1-7-9(10)12-6-8(13-7)14-4-2-11-3-5-14/h6,11H,2-5H2,1H3
• InChIKey: SMAMXLQEGDJNQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-3-methyl-5-(piperazin-1-yl)pyrazine
• IUPAC Traditional name: 2-bromo-3-methyl-5-(piperazin-1-yl)pyrazine
• Synonyms: 2-BROMO-3-METHYL-5-PIPERAZIN-1-YLPYRAZINE

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.1294513
• LogD (pH = 7.4): -0.5426387
• Log P: 0.8101188
• Molar Refractivity: 60.2982 cm^3
• Polarizability: 22.505953 Å^3
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%