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

• ChemBase ID: 804087
• Molecular Formular: C8H11BrN4
• Molecular Mass: 243.10374
• Monoisotopic Mass: 242.01670837
• SMILES: c1c(ncc(n1)N1CCNCC1)Br
• Canonical SMILES: Brc1ncc(nc1)N1CCNCC1
• InChI: InChI=1S/C8H11BrN4/c9-7-5-12-8(6-11-7)13-3-1-10-2-4-13/h5-6,10H,1-4H2
• InChIKey: PQTLIQZJZHJUPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-5-(piperazin-1-yl)pyrazine
• IUPAC Traditional name: 2-bromo-5-(piperazin-1-yl)pyrazine
• Synonyms: 2-BROMO-5-(PIPERAZIN-1-YL)PYRAZINE

Database IDs

• CAS Number: 446286-90-4

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.257368
• LogD (pH = 7.4): -0.66753703
• Log P: 0.6787486
• Molar Refractivity: 55.7067 cm^3
• Polarizability: 20.762217 Å^3
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%