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

• ChemBase ID: 113002
• Molecular Formular: C14H19BrN4O4
• Molecular Mass: 387.22906
• Monoisotopic Mass: 386.05896711
• SMILES: [N+](=O)(c1c(N2CCN(C(=O)OC(C)(C)C)CC2)c(Br)cnc1)[O-]
• Canonical SMILES: O=C(N1CCN(CC1)c1c(Br)cncc1[N+](=O)[O-])OC(C)(C)C
• InChI: InChI=1S/C14H19BrN4O4/c1-14(2,3)23-13(20)18-6-4-17(5-7-18)12-10(15)8-16-9-11(12)19(21)22/h8-9H,4-7H2,1-3H3
• InChIKey: DJHNIZVQJYVQNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(3-bromo-5-nitropyridin-4-yl)piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(3-bromo-5-nitropyridin-4-yl)piperazine-1-carboxylate
• Synonyms: tert-butyl 4-(3-bromo-5-nitropyridin-4-yl)piperazine-1-carboxylate

Database IDs

• PubChem SID: 162106872
• PubChem CID: 71300243

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.3171334
• LogD (pH = 7.4): 2.3195875
• Log P: 2.3196187
• Molar Refractivity: 89.0277 cm^3
• Polarizability: 33.22651 Å^3
• Polar Surface Area: 91.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 106 - 107 °C

Product Information

• Purity: >95%