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

• ChemBase ID: 92127
• Molecular Formular: C14H20BrN3O2
• Molecular Mass: 342.2315
• Monoisotopic Mass: 341.0738889
• SMILES: N1(c2ncc(cc2)Br)CCN(CC1)C(=O)OC(C)(C)C
• Canonical SMILES: Brc1ccc(nc1)N1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C14H20BrN3O2/c1-14(2,3)20-13(19)18-8-6-17(7-9-18)12-5-4-11(15)10-16-12/h4-5,10H,6-9H2,1-3H3
• InChIKey: DSLVSFMWCDGZIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(5-bromopyridin-2-yl)piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(5-bromopyridin-2-yl)piperazine-1-carboxylate
• Synonyms: 2-(N-Boc-piperazin-1-yl)-5-bromopyridine; tert-Butyl 4-(5′-bromopyrid-2′-yl)piperazine-1-carboxylate; 4-Boc-1-(5-bromo-2-pyridyl)piperazine; 5-Bromo-2-(4-tert-butoxycarbonylpiperazin-1-yl)pyridine; tert-Butyl 4-(5-bromopyridin-2-yl)piperazine-1-carboxylate; 2-(4-BOC-PIPERAZINO)-5-BROMOPYRIDINE; 2-(N-Boc-哌嗪-1-基)-5-溴吡啶; 4-(5′-溴吡啶-2′-基)哌嗪-1-羧酸叔丁酯; 4-Boc-1-(5-溴-2-吡啶基)哌嗪

Database IDs

• CAS Number: 153747-97-8
• MDL Number: MFCD07369772
• PubChem SID: 162078825; 24883989
• PubChem CID: 11244775

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9208698
• LogD (pH = 7.4): 2.9733768
• Log P: 2.974092
• Molar Refractivity: 82.0165 cm^3
• Polarizability: 31.16498 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 83-87 °C(lit.)

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25-36/37/38
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-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 - 653764

Packaging
1, 5 g in glass bottle