1-(2-cyclohexylethyl)piperazine

• ChemBase ID: 91287
• Molecular Formular: C12H24N2
• Molecular Mass: 196.33236
• Monoisotopic Mass: 196.19394878
• SMILES: N1(CCNCC1)CCC1CCCCC1
• Canonical SMILES: C1CCC(CC1)CCN1CCNCC1
• InChI: InChI=1S/C12H24N2/c1-2-4-12(5-3-1)6-9-14-10-7-13-8-11-14/h12-13H,1-11H2
• InChIKey: GMQBFYMARPSPAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-cyclohexylethyl)piperazine
• IUPAC Traditional name: 1-(2-cyclohexylethyl)piperazine
• Synonyms: 1-(2-Cyclohexylethyl)piperazine 97%

Database IDs

• CAS Number: 132800-12-5
• MDL Number: MFCD01320901
• PubChem SID: 162077991
• PubChem CID: 2735884

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3684517
• LogD (pH = 7.4): -0.05241435
• Log P: 2.1351392
• Molar Refractivity: 61.1665 cm^3
• Polarizability: 24.457176 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 98-100°C

Safety Information

• Storage Warning: Irritant