tert-butyl 4-(3-methoxy-4-nitrophenyl)piperazine-1-carboxylate

• ChemBase ID: 44606
• Molecular Formular: C16H23N3O5
• Molecular Mass: 337.37092
• Monoisotopic Mass: 337.16377085
• SMILES: C1CN(CCN1c1ccc(c(c1)OC)[N+](=O)[O-])C(=O)OC(C)(C)C
• Canonical SMILES: COc1cc(ccc1[N+](=O)[O-])N1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C16H23N3O5/c1-16(2,3)24-15(20)18-9-7-17(8-10-18)12-5-6-13(19(21)22)14(11-12)23-4/h5-6,11H,7-10H2,1-4H3
• InChIKey: ANJMFNJMNNJGRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(3-methoxy-4-nitrophenyl)piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(3-methoxy-4-nitrophenyl)piperazine-1-carboxylate
• Synonyms: tert-Butyl 4-(3-methoxy-4-nitrophenyl)tetrahydro-1(2H)-pyrazinecarboxylate

Database IDs

• CAS Number: 1017782-79-4
• MDL Number: MFCD09972251
• PubChem SID: 162049369
• PubChem CID: 25918710

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.6108673
• LogD (pH = 7.4): 2.6108673
• Log P: 2.6108673
• Molar Refractivity: 90.025 cm^3
• Polarizability: 33.675243 Å^3
• Polar Surface Area: 87.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 207 - 209 °C; 207-209°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%