1-cyclooctylpiperazine

• ChemBase ID: 91284
• Molecular Formular: C12H24N2
• Molecular Mass: 196.33236
• Monoisotopic Mass: 196.19394878
• SMILES: N1(C2CCCCCCC2)CCNCC1
• Canonical SMILES: C1CCCCC(CC1)N1CCNCC1
• InChI: InChI=1S/C12H24N2/c1-2-4-6-12(7-5-3-1)14-10-8-13-9-11-14/h12-13H,1-11H2
• InChIKey: PXPPUXBOQHHYEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclooctylpiperazine
• IUPAC Traditional name: 1-cyclooctylpiperazine
• Synonyms: 1-(Cyclooctyl)piperazine 97%

Database IDs

• CAS Number: 21043-43-6
• MDL Number: MFCD01320900
• PubChem SID: 162077988
• PubChem CID: 2735889

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.1117853
• LogD (pH = 7.4): -0.34860533
• Log P: 2.342649
• Molar Refractivity: 60.9597 cm^3
• Polarizability: 24.457176 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 75-77°C

Safety Information

• Storage Warning: Irritant