1-methyl-4-(3-nitropyridin-2-yl)piperazine

• ChemBase ID: 42634
• Molecular Formular: C10H14N4O2
• Molecular Mass: 222.24376
• Monoisotopic Mass: 222.11167571
• SMILES: c1cnc(c(c1)[N+](=O)[O-])N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)c1ncccc1[N+](=O)[O-]
• InChI: InChI=1S/C10H14N4O2/c1-12-5-7-13(8-6-12)10-9(14(15)16)3-2-4-11-10/h2-4H,5-8H2,1H3
• InChIKey: IRXHDQDKDQULCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-(3-nitropyridin-2-yl)piperazine
• IUPAC Traditional name: 1-methyl-4-(3-nitropyridin-2-yl)piperazine
• Synonyms: 1-Methyl-4-(3-nitro-2-pyridinyl)piperazine

Database IDs

• CAS Number: 5028-15-9
• MDL Number: MFCD03001301
• PubChem SID: 162047397
• PubChem CID: 2764523

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.22462139
• LogD (pH = 7.4): 1.1110139
• Log P: 1.2451786
• Molar Refractivity: 62.018 cm^3
• Polarizability: 22.472786 Å^3
• Polar Surface Area: 65.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 130 °C @ 1mm Hg; 130°C/1mm

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%