1-(1-phenylethyl)piperazine

• ChemBase ID: 91255
• Molecular Formular: C12H18N2
• Molecular Mass: 190.28472
• Monoisotopic Mass: 190.14699859
• SMILES: N1(C(c2ccccc2)C)CCNCC1
• Canonical SMILES: CC(c1ccccc1)N1CCNCC1
• InChI: InChI=1S/C12H18N2/c1-11(12-5-3-2-4-6-12)14-9-7-13-8-10-14/h2-6,11,13H,7-10H2,1H3
• InChIKey: PYBNQKSXWAIBKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-phenylethyl)piperazine
• IUPAC Traditional name: 1-(1-phenylethyl)piperazine
• Synonyms: [1-(Piperazin-1-yl)ethyl]benzene; 1-(1-Phenylethyl)piperazine 97%

Database IDs

• CAS Number: 69628-75-7
• MDL Number: MFCD00040738
• PubChem SID: 162077959
• PubChem CID: 2737134

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.5927678
• LogD (pH = 7.4): -0.23842406
• Log P: 1.7952893
• Molar Refractivity: 59.7749 cm^3
• Polarizability: 23.752867 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 91-94°C/0.1mm

Safety Information

• Storage Warning: Harmful/Irritant