(2S)-2-[(4-methylphenyl)methyl]piperazine

• ChemBase ID: 807912
• Molecular Formular: C12H18N2
• Molecular Mass: 190.28472
• Monoisotopic Mass: 190.14699859
• SMILES: [C@@H]1(CNCCN1)Cc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)C[C@@H]1NCCNC1
• InChI: InChI=1S/C12H18N2/c1-10-2-4-11(5-3-10)8-12-9-13-6-7-14-12/h2-5,12-14H,6-9H2,1H3/t12-/m0/s1
• InChIKey: GKLFVQKIPQUIAE-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(4-methylphenyl)methyl]piperazine
• IUPAC Traditional name: (2S)-2-[(4-methylphenyl)methyl]piperazine
• Synonyms: (S)-2-(4-METHYL-BENZYL)-PIPERAZINE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.4273309
• LogD (pH = 7.4): -0.09767525
• Log P: 1.8575159
• Molar Refractivity: 59.5278 cm^3
• Polarizability: 23.593462 Å^3
• Polar Surface Area: 24.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%