tert-butyl 4-(5-bromo-3-methylpyridin-2-yl)piperazine-1-carboxylate

• ChemBase ID: 806372
• Molecular Formular: C15H22BrN3O2
• Molecular Mass: 356.25808
• Monoisotopic Mass: 355.08953896
• SMILES: n1c(c(cc(c1)Br)C)N1CCN(CC1)C(=O)OC(C)(C)C
• Canonical SMILES: Brc1cnc(c(c1)C)N1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C15H22BrN3O2/c1-11-9-12(16)10-17-13(11)18-5-7-19(8-6-18)14(20)21-15(2,3)4/h9-10H,5-8H2,1-4H3
• InChIKey: HFUXZPKBGUKWQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(5-bromo-3-methylpyridin-2-yl)piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(5-bromo-3-methylpyridin-2-yl)piperazine-1-carboxylate
• Synonyms: 5-BROMO-2-(4-BOC-PIPERAZIN-1-YL)-3-METHYLPYRIDINE

Database IDs

• CAS Number: 878809-70-2

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3493388
• LogD (pH = 7.4): 3.4854448
• Log P: 3.4875135
• Molar Refractivity: 87.0577 cm^3
• Polarizability: 32.91355 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%