ethyl 4-(4-methylpiperazin-1-yl)-3-nitrobenzoate

• ChemBase ID: 22495
• Molecular Formular: C14H19N3O4
• Molecular Mass: 293.31836
• Monoisotopic Mass: 293.1375561
• SMILES: C(=O)(c1cc(c(cc1)N1CCN(CC1)C)[N+](=O)[O-])OCC
• Canonical SMILES: CCOC(=O)c1ccc(c(c1)[N+](=O)[O-])N1CCN(CC1)C
• InChI: InChI=1S/C14H19N3O4/c1-3-21-14(18)11-4-5-12(13(10-11)17(19)20)16-8-6-15(2)7-9-16/h4-5,10H,3,6-9H2,1-2H3
• InChIKey: SHIZECNQEQRLRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(4-methylpiperazin-1-yl)-3-nitrobenzoate
• IUPAC Traditional name: ethyl 4-(4-methylpiperazin-1-yl)-3-nitrobenzoate
• Synonyms: Ethyl 3-nitro-4-(4-methylpiperazin-1-yl)benzoate; Ethyl 4-(4-methylpiperazin-1-yl)-3-nitrobenzoate

Database IDs

• MDL Number: MFCD09064902
• PubChem SID: 160985802
• PubChem CID: 26967617

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.6595241
• LogD (pH = 7.4): 2.064505
• Log P: 2.2286785
• Molar Refractivity: 80.6353 cm^3
• Polarizability: 29.643236 Å^3
• Polar Surface Area: 78.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 73-74°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false