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

• ChemBase ID: 290353
• Molecular Formular: C14H20BrN3O2
• Molecular Mass: 342.2315
• Monoisotopic Mass: 341.0738889
• SMILES: O=C(N1CCN(c2nccc(Br)c2)CC1)OC(C)(C)C
• Canonical SMILES: Brc1ccnc(c1)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)12-10-11(15)4-5-16-12/h4-5,10H,6-9H2,1-3H3
• InChIKey: WVPSXULRTJKBMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(4-bromopyridin-2-yl)piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(4-bromopyridin-2-yl)piperazine-1-carboxylate
• Synonyms: tert-Butyl 4-(4-bromopyridin-2-yl)piperazine-1-carboxylate

Database IDs

• CAS Number: 1197294-80-6
• PubChem SID: 180675884
• PubChem CID: 53217365

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7750425
• LogD (pH = 7.4): 2.970863
• Log P: 2.974092
• Molar Refractivity: 82.0165 cm^3
• Polarizability: 31.160845 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%