(2S)-2-[(3-methoxyphenyl)methyl]piperazine

• ChemBase ID: 807954
• Molecular Formular: C12H18N2O
• Molecular Mass: 206.28412
• Monoisotopic Mass: 206.14191321
• SMILES: [C@@H]1(CNCCN1)Cc1cc(ccc1)OC
• Canonical SMILES: COc1cccc(c1)C[C@H]1CNCCN1
• InChI: InChI=1S/C12H18N2O/c1-15-12-4-2-3-10(8-12)7-11-9-13-5-6-14-11/h2-4,8,11,13-14H,5-7,9H2,1H3/t11-/m0/s1
• InChIKey: DRKUIOHLHFFGOP-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(3-methoxyphenyl)methyl]piperazine
• IUPAC Traditional name: (2S)-2-[(3-methoxyphenyl)methyl]piperazine
• Synonyms: (S)-2-(3-METHOXY-BENZYL)-PIPERAZINE

Database IDs

• CAS Number: 612502-43-9

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.0721526
• LogD (pH = 7.4): -0.72529453
• Log P: 1.1864233
• Molar Refractivity: 60.9498 cm^3
• Polarizability: 24.312202 Å^3
• Polar Surface Area: 33.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%