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

• ChemBase ID: 807957
• Molecular Formular: C12H18N2O
• Molecular Mass: 206.28412
• Monoisotopic Mass: 206.14191321
• SMILES: [C@@H]1(CNCCN1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C[C@@H]1NCCNC1
• InChI: InChI=1S/C12H18N2O/c1-15-12-4-2-10(3-5-12)8-11-9-13-6-7-14-11/h2-5,11,13-14H,6-9H2,1H3/t11-/m0/s1
• InChIKey: DINRDQCLKJBKSR-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 612502-39-3

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.0864568
• LogD (pH = 7.4): -0.7566121
• Log P: 1.1864233
• Molar Refractivity: 60.9498 cm^3
• Polarizability: 24.311556 Å^3
• Polar Surface Area: 33.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%