2-(2-phenylethyl)piperazine

• ChemBase ID: 51374
• Molecular Formular: C12H18N2
• Molecular Mass: 190.28472
• Monoisotopic Mass: 190.14699859
• SMILES: N1C(CCc2ccccc2)CNCC1
• Canonical SMILES: C1CNC(CN1)CCc1ccccc1
• InChI: InChI=1S/C12H18N2/c1-2-4-11(5-3-1)6-7-12-10-13-8-9-14-12/h1-5,12-14H,6-10H2
• InChIKey: FRTXUSHWBSBIAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-phenylethyl)piperazine
• IUPAC Traditional name: 2-(2-phenylethyl)piperazine
• Synonyms: 2-Phenethylpiperazine; 2-PHENETHYL-PIPERAZINE

Database IDs

• CAS Number: 91907-37-8
• MDL Number: MFCD07373378
• PubChem SID: 162056137
• PubChem CID: 21093511

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.5803138
• LogD (pH = 7.4): -0.35133576
• Log P: 1.7886633
• Molar Refractivity: 59.0876 cm^3
• Polarizability: 23.676006 Å^3
• Polar Surface Area: 24.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 101 - 102 °C; 101-102°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 98%