1-{tricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl}piperazine

• ChemBase ID: 77424
• Molecular Formular: C19H22N2
• Molecular Mass: 278.39138
• Monoisotopic Mass: 278.17829871
• SMILES: N1(C2c3c(cccc3)CCc3c2cccc3)CCNCC1
• Canonical SMILES: N1CCN(CC1)C1c2ccccc2CCc2c1cccc2
• InChI: InChI=1S/C19H22N2/c1-3-7-17-15(5-1)9-10-16-6-2-4-8-18(16)19(17)21-13-11-20-12-14-21/h1-8,19-20H,9-14H2
• InChIKey: MDBCLUYDTRHKCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{tricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl}piperazine
• IUPAC Traditional name: 1-{tricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl}piperazine
• Synonyms: 1-(Dibenzosuberyl)piperazine 99%

Database IDs

• CAS Number: 69159-50-8
• MDL Number: MFCD01703212
• PubChem SID: 162042297
• PubChem CID: 2735936

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.35265017
• LogD (pH = 7.4): 1.7091106
• Log P: 3.7260714
• Molar Refractivity: 87.9191 cm^3
• Polarizability: 34.32824 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105-107°C

Safety Information

• Storage Warning: Toxic