tert-butyl 4-(6-nitropyridin-3-yl)piperazine-1-carboxylate

• ChemBase ID: 298717
• Molecular Formular: C14H20N4O4
• Molecular Mass: 308.333
• Monoisotopic Mass: 308.14845514
• SMILES: CC(C)(C)OC(=O)N1CCN(CC1)c1ccc(nc1)[N+](=O)[O-]
• Canonical SMILES: O=C(N1CCN(CC1)c1ccc(nc1)[N+](=O)[O-])OC(C)(C)C
• InChI: InChI=1S/C14H20N4O4/c1-14(2,3)22-13(19)17-8-6-16(7-9-17)11-4-5-12(15-10-11)18(20)21/h4-5,10H,6-9H2,1-3H3
• InChIKey: SUWKOEMQNOBJEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(6-nitropyridin-3-yl)piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(6-nitropyridin-3-yl)piperazine-1-carboxylate
• Synonyms: tert-Butyl 4-(6-nitro-3-pyridyl)piperazine-1-carboxylate; 1-Boc-4-(6-nitro-3-pyridyl)piperazine; 1-Boc-4-(6-硝基-3-吡啶基)哌嗪

Database IDs

• MDL Number: MFCD11849291
• PubChem SID: 180684248
• PubChem CID: 11243758

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.1453238
• LogD (pH = 7.4): 2.1453238
• Log P: 2.1453238
• Molar Refractivity: 81.7184 cm^3
• Polarizability: 30.2829 Å^3
• Polar Surface Area: 91.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 97%