4-(4-benzylpiperazin-1-yl)-3-nitrobenzaldehyde

• ChemBase ID: 40660
• Molecular Formular: C18H19N3O3
• Molecular Mass: 325.36176
• Monoisotopic Mass: 325.14264148
• SMILES: c1(c(cc(cc1)C=O)[N+](=O)[O-])N1CCN(CC1)Cc1ccccc1
• Canonical SMILES: O=Cc1ccc(c(c1)[N+](=O)[O-])N1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C18H19N3O3/c22-14-16-6-7-17(18(12-16)21(23)24)20-10-8-19(9-11-20)13-15-4-2-1-3-5-15/h1-7,12,14H,8-11,13H2
• InChIKey: AVJTYGUQJUPCJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-benzylpiperazin-1-yl)-3-nitrobenzaldehyde
• IUPAC Traditional name: 4-(4-benzylpiperazin-1-yl)-3-nitrobenzaldehyde
• Synonyms: 4-(4-Benzylpiperazino)-3-nitrobenzenecarboxaldehyde; 4-(4-Benzylpiperazino)-3-nitrobenzenecarbaldehyde

Database IDs

• MDL Number: MFCD00954856
• PubChem SID: 162045423
• PubChem CID: 2763577

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.0450518
• LogD (pH = 7.4): 3.2197814
• Log P: 3.305369
• Molar Refractivity: 95.058 cm^3
• Polarizability: 34.818024 Å^3
• Polar Surface Area: 69.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101 °C; 99-101°C

Safety Information

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

Product Information

• Purity: > 95%; >95%