1-methyl-4-(5-nitropyridin-2-yl)piperazine

• ChemBase ID: 41684
• Molecular Formular: C10H14N4O2
• Molecular Mass: 222.24376
• Monoisotopic Mass: 222.11167571
• SMILES: c1(cnc(cc1)N1CCN(CC1)C)[N+](=O)[O-]
• Canonical SMILES: CN1CCN(CC1)c1ccc(cn1)[N+](=O)[O-]
• InChI: InChI=1S/C10H14N4O2/c1-12-4-6-13(7-5-12)10-3-2-9(8-11-10)14(15)16/h2-3,8H,4-7H2,1H3
• InChIKey: DZIASOMGGPNYCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-(5-nitropyridin-2-yl)piperazine
• IUPAC Traditional name: 1-methyl-4-(5-nitropyridin-2-yl)piperazine
• Synonyms: 1-Methyl-4-(5-nitro-2-pyridinyl)piperazine; 1-methyl-4-(5-nitropyridin-2-yl)piperazine

Database IDs

• CAS Number: 55403-34-4
• MDL Number: MFCD03001270
• PubChem SID: 162046447
• PubChem CID: 2764066

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.50084907
• LogD (pH = 7.4): 1.0145128
• Log P: 1.2451786
• Molar Refractivity: 61.0138 cm^3
• Polarizability: 22.470297 Å^3
• Polar Surface Area: 62.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108 - 110 °C; 108-110°C
• Hydrophobicity(logP): 0.504

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 95+%; 98%