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

• ChemBase ID: 51302
• Molecular Formular: C14H19BrN4O4
• Molecular Mass: 387.22906
• Monoisotopic Mass: 386.05896711
• SMILES: c1(c(ncc(c1)Br)N1CCN(C(=O)OC(C)(C)C)CC1)[N+](=O)[O-]
• Canonical SMILES: Brc1cnc(c(c1)[N+](=O)[O-])N1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C14H19BrN4O4/c1-14(2,3)23-13(20)18-6-4-17(5-7-18)12-11(19(21)22)8-10(15)9-16-12/h8-9H,4-7H2,1-3H3
• InChIKey: JKMCDPYFBNSYTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(5-bromo-3-nitropyridin-2-yl)piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(5-bromo-3-nitropyridin-2-yl)piperazine-1-carboxylate
• Synonyms: tert-butyl 4-(5-bromo-3-nitro-2-pyridinyl)tetrahydro-1(2H)-pyrazinecarboxylate; tert-Butyl 4-(5-bromo-3-nitro-2-pyridinyl)-tetrahydro-1(2H)-pyrazinecarboxylate

Database IDs

• MDL Number: MFCD16140319
• PubChem SID: 162056065
• PubChem CID: 50853219

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.9140675
• LogD (pH = 7.4): 2.914076
• Log P: 2.9140763
• Molar Refractivity: 89.3412 cm^3
• Polarizability: 33.226 Å^3
• Polar Surface Area: 91.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100 - 101 °C; 100-101°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%