tert-butyl 4-(5-chloro-2-nitrophenyl)piperazine-1-carboxylate

• ChemBase ID: 44166
• Molecular Formular: C15H20ClN3O4
• Molecular Mass: 341.79
• Monoisotopic Mass: 341.11423382
• SMILES: c1cc(cc(c1[N+](=O)[O-])N1CCN(CC1)C(=O)OC(C)(C)C)Cl
• Canonical SMILES: Clc1ccc(c(c1)N1CCN(CC1)C(=O)OC(C)(C)C)[N+](=O)[O-]
• InChI: InChI=1S/C15H20ClN3O4/c1-15(2,3)23-14(20)18-8-6-17(7-9-18)13-10-11(16)4-5-12(13)19(21)22/h4-5,10H,6-9H2,1-3H3
• InChIKey: LMQPCVYEIBVTQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(5-chloro-2-nitrophenyl)piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(5-chloro-2-nitrophenyl)piperazine-1-carboxylate
• Synonyms: tert-Butyl 4-(5-chloro-2-nitrophenyl)tetrahydro-1(2H)-pyrazinecarboxylate

Database IDs

• MDL Number: MFCD11553047
• PubChem SID: 162048929
• PubChem CID: 30772162

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.3725832
• LogD (pH = 7.4): 3.3725832
• Log P: 3.3725832
• Molar Refractivity: 88.3666 cm^3
• Polarizability: 33.061527 Å^3
• Polar Surface Area: 78.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76 - 78 °C; 76-78°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%