1-nonylpiperazine

• ChemBase ID: 91282
• Molecular Formular: C13H28N2
• Molecular Mass: 212.37482
• Monoisotopic Mass: 212.22524891
• SMILES: N1CCN(CC1)CCCCCCCCC
• Canonical SMILES: CCCCCCCCCN1CCNCC1
• InChI: InChI=1S/C13H28N2/c1-2-3-4-5-6-7-8-11-15-12-9-14-10-13-15/h14H,2-13H2,1H3
• InChIKey: JXSIBFCQEWUEDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-nonylpiperazine
• IUPAC Traditional name: 1-nonylpiperazine
• Synonyms: 1-(n-Nonyl)piperazine 98%

Database IDs

• CAS Number: 82394-25-0
• MDL Number: MFCD01320897
• PubChem SID: 162077986
• PubChem CID: 2737098

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.26818356
• LogD (pH = 7.4): 1.0642909
• Log P: 3.2009835
• Molar Refractivity: 67.6221 cm^3
• Polarizability: 27.04461 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 105-107°C

Safety Information

• Storage Warning: Irritant