tert-butyl 4-(5-nitropyridin-2-yl)piperazine-1-carboxylate

• ChemBase ID: 142429
• Molecular Formular: C14H20N4O4
• Molecular Mass: 308.333
• Monoisotopic Mass: 308.14845514
• SMILES: CC(C)(C)OC(=O)N1CCN(CC1)c1ccc(cn1)[N+](=O)[O-]
• Canonical SMILES: O=C(N1CCN(CC1)c1ccc(cn1)[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)12-5-4-11(10-15-12)18(20)21/h4-5,10H,6-9H2,1-3H3
• InChIKey: WWFJYZONBJARJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(5-nitropyridin-2-yl)piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(5-nitropyridin-2-yl)piperazine-1-carboxylate
• Synonyms: 1-Boc-4-(5-Nitro-2-pyridyl)piperazine; 1-tert-Butoxycarbonyl-4-(5-nitropyrid-2-yl)piperazine; 2-(4-Boc-1-piperazinyl)-5-nitropyridine; 1-Boc-4-(5-nitro-2-pyridyl)piperazine; 1-叔丁氧羰基-4-(5-硝基吡啶-2-基)哌嗪; 2-(4-Boc-1-哌嗪基)-5-硝基吡啶; 1-Boc-4-(5-硝基-2-吡啶基)哌嗪

Database IDs

• CAS Number: 193902-78-2
• MDL Number: MFCD07369779
• PubChem SID: 24884019; 162236659
• PubChem CID: 16217943

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.1452985
• LogD (pH = 7.4): 2.1453233
• Log P: 2.1453238
• Molar Refractivity: 80.7142 cm^3
• Polarizability: 30.274315 Å^3
• Polar Surface Area: 88.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 168-172 °C(lit.)

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25
• Safety Statements: 45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H319
• GHS Precautionary statements: P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 95+%; 97%
• Empirical Formula (Hill Notation): C14H20N4O4

DETAILS

Sigma Aldrich - 654191

Packaging
1, 10 g in glass bottle