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

• ChemBase ID: 66807
• Molecular Formular: C8H13N5
• Molecular Mass: 179.22232
• Monoisotopic Mass: 179.11709544
• SMILES: c1(c(nccn1)N1CCNCC1)N
• Canonical SMILES: Nc1nccnc1N1CCNCC1
• InChI: InChI=1S/C8H13N5/c9-7-8(12-2-1-11-7)13-5-3-10-4-6-13/h1-2,10H,3-6H2,(H2,9,11)
• InChIKey: ZKYQDUPZKFLAKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 59215-43-9
• MDL Number: MFCD08460068
• PubChem SID: 162032543
• PubChem CID: 45099744

CALCULATED PROPERTIES

• Acid pKa: 19.798695
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.4829187
• LogD (pH = 7.4): -1.9073299
• Log P: -0.5299944
• Molar Refractivity: 52.2556 cm^3
• Polarizability: 18.98704 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+%