(2S)-2-(3-methylphenyl)piperazine

• ChemBase ID: 807764
• Molecular Formular: C11H16N2
• Molecular Mass: 176.25814
• Monoisotopic Mass: 176.13134852
• SMILES: [C@@H]1(CNCCN1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)[C@H]1CNCCN1
• InChI: InChI=1S/C11H16N2/c1-9-3-2-4-10(7-9)11-8-12-5-6-13-11/h2-4,7,11-13H,5-6,8H2,1H3/t11-/m1/s1
• InChIKey: HGRYPWVHQPPINF-LLVKDONJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(3-methylphenyl)piperazine
• IUPAC Traditional name: (2S)-2-(3-methylphenyl)piperazine
• Synonyms: (2S)-2-(3-METHYLPHENYL)PIPERAZINE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.5712311
• LogD (pH = 7.4): -0.119877614
• Log P: 1.5688547
• Molar Refractivity: 54.7728 cm^3
• Polarizability: 21.824438 Å^3
• Polar Surface Area: 24.06 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%