1-(butan-2-yl)piperazine

• ChemBase ID: 92080
• Molecular Formular: C8H18N2
• Molecular Mass: 142.24192
• Monoisotopic Mass: 142.14699859
• SMILES: N1(CCNCC1)C(C)CC
• Canonical SMILES: CCC(N1CCNCC1)C
• InChI: InChI=1S/C8H18N2/c1-3-8(2)10-6-4-9-5-7-10/h8-9H,3-7H2,1-2H3
• InChIKey: ZHHCLIRTNOSAPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(butan-2-yl)piperazine
• IUPAC Traditional name: 1-(sec-butyl)piperazine
• Synonyms: 1-(sec-Butyl)piperazine; 2-(Piperazin-1-yl)butane; 1-(But-2-yl)piperazine

Database IDs

• CAS Number: 34581-21-0
• MDL Number: MFCD02093552
• PubChem SID: 162078778
• PubChem CID: 2735696

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.4587986
• LogD (pH = 7.4): -1.5363743
• Log P: 0.9501465
• Molar Refractivity: 44.4349 cm^3
• Polarizability: 17.811394 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 80°C/15mm

Safety Information

• Storage Warning: Harmful