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

• ChemBase ID: 63626
• Molecular Formular: C14H20N4O4
• Molecular Mass: 308.333
• Monoisotopic Mass: 308.14845514
• SMILES: C1CN(c2c([N+](=O)[O-])cccn2)CCN1C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCN(CC1)c1ncccc1[N+](=O)[O-])OC(C)(C)C
• InChI: InChI=1S/C14H20N4O4/c1-14(2,3)22-13(19)17-9-7-16(8-10-17)12-11(18(20)21)5-4-6-15-12/h4-6H,7-10H2,1-3H3
• InChIKey: FXKKCZGSSAXGMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(3-nitropyridin-2-yl)piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(3-nitropyridin-2-yl)piperazine-1-carboxylate
• Synonyms: tert-Butyl 4-(3-nitro-2-pyridyl)piperazine-1-carboxylate

Database IDs

• CAS Number: 153473-24-6
• MDL Number: MFCD09028514
• PubChem SID: 162029365
• PubChem CID: 34180917

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.1447985
• LogD (pH = 7.4): 2.145317
• Log P: 2.1453238
• Molar Refractivity: 81.7184 cm^3
• Polarizability: 30.276766 Å^3
• Polar Surface Area: 91.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%