1-cycloheptylpiperazine

• ChemBase ID: 91286
• Molecular Formular: C11H22N2
• Molecular Mass: 182.30578
• Monoisotopic Mass: 182.17829871
• SMILES: N1(C2CCCCCC2)CCNCC1
• Canonical SMILES: C1CCCC(CC1)N1CCNCC1
• InChI: InChI=1S/C11H22N2/c1-2-4-6-11(5-3-1)13-9-7-12-8-10-13/h11-12H,1-10H2
• InChIKey: CHSINHUYLALJPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cycloheptylpiperazine
• IUPAC Traditional name: 1-cycloheptylpiperazine
• Synonyms: 1-(Cycloheptyl)piperazine 98%

Database IDs

• CAS Number: 21043-42-5
• MDL Number: MFCD01076573
• PubChem SID: 162077990
• PubChem CID: 796166

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.5620614
• LogD (pH = 7.4): -0.83674264
• Log P: 1.8980803
• Molar Refractivity: 56.3587 cm^3
• Polarizability: 22.610828 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 68-70°C

Safety Information

• Storage Warning: Irritant