tert-butyl 4-(6-bromopyridin-2-yl)piperazine-1-carboxylate

• ChemBase ID: 142441
• Molecular Formular: C14H20BrN3O2
• Molecular Mass: 342.2315
• Monoisotopic Mass: 341.0738889
• SMILES: CC(C)(C)OC(=O)N1CCN(CC1)c1cccc(n1)Br
• Canonical SMILES: Brc1cccc(n1)N1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C14H20BrN3O2/c1-14(2,3)20-13(19)18-9-7-17(8-10-18)12-6-4-5-11(15)16-12/h4-6H,7-10H2,1-3H3
• InChIKey: CQSAPHUUCUUHNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(6-bromopyridin-2-yl)piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(6-bromopyridin-2-yl)piperazine-1-carboxylate
• Synonyms: 2-(N-Boc-piperazin-1-yl)-6-bromopyridine; tert-Butyl 4-(6′-bromopyrid-2′-yl)piperazine-1-carboxylate; 4-Boc-1-(6-bromo-2-pyridyl)piperazine; tert-Butyl 4-(6-broMopyridin-2-yl)piperazine-1-carboxylate; 2-(N-Boc-哌嗪-1-基)-6-溴吡啶; 4-(6′-溴吡啶-2′-基)哌嗪-1-羧酸叔丁酯; 4-Boc-1-(6-溴-2-吡啶基)哌嗪

Database IDs

• CAS Number: 331767-56-7
• MDL Number: MFCD07369773
• PubChem SID: 162236671; 24883990
• PubChem CID: 16059046

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1787467
• LogD (pH = 7.4): 3.179603
• Log P: 3.179614
• Molar Refractivity: 82.8587 cm^3
• Polarizability: 31.214998 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94-98 °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: 36/37-45
• 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: 97%; 98%
• Empirical Formula (Hill Notation): C14H20BrN3O2

DETAILS

Sigma Aldrich - 653772

Packaging
1, 5 g in glass bottle