piperazin-1-amine

• ChemBase ID: 89491
• Molecular Formular: C4H11N3
• Molecular Mass: 101.15024
• Monoisotopic Mass: 101.09529737
• SMILES: N1(CCNCC1)N
• Canonical SMILES: NN1CCNCC1
• InChI: InChI=1S/C4H11N3/c5-7-3-1-6-2-4-7/h6H,1-5H2
• InChIKey: IYPZRUYMFDWKSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: piperazin-1-amine
• IUPAC Traditional name: piperazin-1-amine
• Synonyms: 1-Aminopiperazine

Database IDs

• CAS Number: 30651-60-6
• MDL Number: MFCD00082807
• PubChem SID: 162076371
• PubChem CID: 147392

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.3124757
• LogD (pH = 7.4): -2.6969545
• Log P: -1.4039485
• Molar Refractivity: 29.9329 cm^3
• Polarizability: 11.748616 Å^3
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant