tert-butyl 4-(3,5-dibromopyridin-2-yl)piperazine-1-carboxylate

• ChemBase ID: 61931
• Molecular Formular: C14H19Br2N3O2
• Molecular Mass: 421.12756
• Monoisotopic Mass: 418.98440086
• SMILES: C(=O)(N1CCN(c2ncc(cc2Br)Br)CC1)OC(C)(C)C
• Canonical SMILES: Brc1cnc(c(c1)Br)N1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C14H19Br2N3O2/c1-14(2,3)21-13(20)19-6-4-18(5-7-19)12-11(16)8-10(15)9-17-12/h8-9H,4-7H2,1-3H3
• InChIKey: NZRLOFXPVBYRCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(3,5-dibromopyridin-2-yl)piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(3,5-dibromopyridin-2-yl)piperazine-1-carboxylate
• Synonyms: tert-Butyl 4-(3,5-dibromopyridin-2-yl)piperazine-1-carboxylate

Database IDs

• MDL Number: MFCD20921612
• PubChem SID: 162027670
• PubChem CID: 49871619

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.7414742
• LogD (pH = 7.4): 3.7428274
• Log P: 3.7428448
• Molar Refractivity: 89.6393 cm^3
• Polarizability: 34.170746 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 68 - 71 °C; 68-71°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >97%