1-(3-nitrophenyl)piperazine

• ChemBase ID: 70967
• Molecular Formular: C10H13N3O2
• Molecular Mass: 207.22912
• Monoisotopic Mass: 207.10077667
• SMILES: N1(CCNCC1)c1cc(ccc1)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cccc(c1)N1CCNCC1
• InChI: InChI=1S/C10H13N3O2/c14-13(15)10-3-1-2-9(8-10)12-6-4-11-5-7-12/h1-3,8,11H,4-7H2
• InChIKey: LHHZRIYUOZPKSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-nitrophenyl)piperazine
• IUPAC Traditional name: 1-(3-nitrophenyl)piperazine
• Synonyms: 1-(3-Nitrophenyl)piperazine

Database IDs

• CAS Number: 54054-85-2; 294210-79-0
• MDL Number: MFCD03444407
• PubChem SID: 162036675
• PubChem CID: 2760216

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4965348
• LogD (pH = 7.4): 0.048424345
• Log P: 1.4853455
• Molar Refractivity: 57.5625 cm^3
• Polarizability: 21.50202 Å^3
• Polar Surface Area: 58.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.19

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%