tert-butyl 4-(3-amino-2-nitrophenyl)piperazine-1-carboxylate

• ChemBase ID: 180173
• Molecular Formular: C15H22N4O4
• Molecular Mass: 322.35958
• Monoisotopic Mass: 322.1641052
• SMILES: [N+](=O)(c1c(N2CCN(C(=O)OC(C)(C)C)CC2)cccc1N)[O-]
• Canonical SMILES: O=C(N1CCN(CC1)c1cccc(c1[N+](=O)[O-])N)OC(C)(C)C
• InChI: InChI=1S/C15H22N4O4/c1-15(2,3)23-14(20)18-9-7-17(8-10-18)12-6-4-5-11(16)13(12)19(21)22/h4-6H,7-10,16H2,1-3H3
• InChIKey: HESOMQFVFSQAMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(3-amino-2-nitrophenyl)piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(3-amino-2-nitrophenyl)piperazine-1-carboxylate
• Synonyms: 1-BOC-4-(2-nitro,3-aminophenyl)-piperazine

Database IDs

• CAS Number: 84807-37-4
• PubChem SID: 164236083
• PubChem CID: 53484272

CALCULATED PROPERTIES

• Acid pKa: 16.027233
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.5896065
• LogD (pH = 7.4): 2.5896125
• Log P: 2.5896127
• Molar Refractivity: 88.2622 cm^3
• Polarizability: 32.290833 Å^3
• Polar Surface Area: 104.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true