1-methyl-4-(3-nitrophenyl)piperazine

• ChemBase ID: 92821
• Molecular Formular: C11H15N3O2
• Molecular Mass: 221.2557
• Monoisotopic Mass: 221.11642674
• SMILES: [N+](=O)(c1cccc(c1)N1CCN(CC1)C)[O-]
• Canonical SMILES: CN1CCN(CC1)c1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C11H15N3O2/c1-12-5-7-13(8-6-12)10-3-2-4-11(9-10)14(15)16/h2-4,9H,5-8H2,1H3
• InChIKey: IIRKKCDXJIXWHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-(3-nitrophenyl)piperazine
• IUPAC Traditional name: 1-methyl-4-(3-nitrophenyl)piperazine
• Synonyms: 1-methyl-4-(3-nitrophenyl)piperazine; 1-Methyl-4-(3-nitrophenyl)piperazine 97%

Database IDs

• CAS Number: 148546-97-8
• MDL Number: MFCD08435858
• PubChem SID: 162079519
• PubChem CID: 12152161

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.20619965
• LogD (pH = 7.4): 1.463791
• Log P: 1.8683934
• Molar Refractivity: 63.8614 cm^3
• Polarizability: 23.338078 Å^3
• Polar Surface Area: 52.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59.5-62.5°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%