1-(4-methoxyphenyl)-4-(4-nitrophenyl)piperazine

• ChemBase ID: 173126
• Molecular Formular: C17H19N3O3
• Molecular Mass: 313.35106
• Monoisotopic Mass: 313.14264148
• SMILES: C1N(CCN(C1)c1ccc(cc1)OC)c1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C17H19N3O3/c1-23-17-8-6-15(7-9-17)19-12-10-18(11-13-19)14-2-4-16(5-3-14)20(21)22/h2-9H,10-13H2,1H3
• InChIKey: AVCKOFMRPAJEPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methoxyphenyl)-4-(4-nitrophenyl)piperazine
• IUPAC Traditional name: 1-(4-methoxyphenyl)-4-(4-nitrophenyl)piperazine
• Synonyms: 1-(4-Methoxyphenyl)-4-(4-nitrophenyl)piperazine; 1-(4-Methyloxy-phenyl)-4-(4-nitro-phenyl)-piperazine

Database IDs

• CAS Number: 74852-61-2
• PubChem SID: 164229036
• PubChem CID: 5134657

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.5919254
• LogD (pH = 7.4): 3.601716
• Log P: 3.6018424
• Molar Refractivity: 90.8231 cm^3
• Polarizability: 33.217976 Å^3
• Polar Surface Area: 61.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Chloroform; Methanol
• Apperance: Brown Solid

DETAILS

Toronto Research Chemicals - M266190

Intermediate in the preparation of angiogenesis inhibitors

REFERENCES

• Heeres, J., et al.: J. Med. Chem., 27, 894 (1984)