5-bromo-3-(piperazin-1-yl)pyrazin-2-amine

• ChemBase ID: 66815
• Molecular Formular: C8H12BrN5
• Molecular Mass: 258.11838
• Monoisotopic Mass: 257.02760741
• SMILES: c1(c(nc(cn1)Br)N1CCNCC1)N
• Canonical SMILES: Nc1ncc(nc1N1CCNCC1)Br
• InChI: InChI=1S/C8H12BrN5/c9-6-5-12-7(10)8(13-6)14-3-1-11-2-4-14/h5,11H,1-4H2,(H2,10,12)
• InChIKey: UMJBQCDGKLHYPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-3-(piperazin-1-yl)pyrazin-2-amine
• IUPAC Traditional name: 5-bromo-3-(piperazin-1-yl)pyrazin-2-amine
• Synonyms: 2-Amino-5-bromo-3-piperazin-1-ylpyrazine

Database IDs

• CAS Number: 893611-67-1
• MDL Number: MFCD08056162
• PubChem SID: 162032551
• PubChem CID: 16740439

CALCULATED PROPERTIES

• Acid pKa: 19.508522
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.5016549
• LogD (pH = 7.4): -0.9204695
• Log P: 0.4442802
• Molar Refractivity: 60.7206 cm^3
• Polarizability: 21.937443 Å^3
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%