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

• ChemBase ID: 807981
• Molecular Formular: C11H15N3O2
• Molecular Mass: 221.2557
• Monoisotopic Mass: 221.11642674
• SMILES: [C@@H]1(CNCCN1)Cc1cc(ccc1)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cccc(c1)C[C@H]1CNCCN1
• InChI: InChI=1S/C11H15N3O2/c15-14(16)11-3-1-2-9(7-11)6-10-8-12-4-5-13-10/h1-3,7,10,12-13H,4-6,8H2/t10-/m0/s1
• InChIKey: RPRBXYSWQDMCKP-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.9198436
• LogD (pH = 7.4): -0.52156264
• Log P: 1.2840787
• Molar Refractivity: 60.8071 cm^3
• Polarizability: 23.641163 Å^3
• Polar Surface Area: 67.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%