(2S)-2-(3-nitrophenyl)piperazine

• ChemBase ID: 807821
• Molecular Formular: C10H13N3O2
• Molecular Mass: 207.22912
• Monoisotopic Mass: 207.10077667
• SMILES: [C@@H]1(CNCCN1)c1cc(ccc1)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cccc(c1)[C@H]1CNCCN1
• InChI: InChI=1S/C10H13N3O2/c14-13(15)9-3-1-2-8(6-9)10-7-11-4-5-12-10/h1-3,6,10-12H,4-5,7H2/t10-/m1/s1
• InChIKey: VGANTLKDSNLDDD-SNVBAGLBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(3-nitrophenyl)piperazine
• IUPAC Traditional name: (2S)-2-(3-nitrophenyl)piperazine
• Synonyms: (S)-2-(3-NITRO-PHENYL)-PIPERAZINE

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.9597533
• LogD (pH = 7.4): -0.34725645
• Log P: 0.99541754
• Molar Refractivity: 56.0521 cm^3
• Polarizability: 21.875593 Å^3
• Polar Surface Area: 67.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%