5-nitro-2-(4-phenylpiperazin-1-yl)benzaldehyde

• ChemBase ID: 44284
• Molecular Formular: C17H17N3O3
• Molecular Mass: 311.33518
• Monoisotopic Mass: 311.12699142
• SMILES: c1cccc(c1)N1CCN(CC1)c1ccc(cc1C=O)[N+](=O)[O-]
• Canonical SMILES: O=Cc1cc(ccc1N1CCN(CC1)c1ccccc1)[N+](=O)[O-]
• InChI: InChI=1S/C17H17N3O3/c21-13-14-12-16(20(22)23)6-7-17(14)19-10-8-18(9-11-19)15-4-2-1-3-5-15/h1-7,12-13H,8-11H2
• InChIKey: SPHZHATWHLQSBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-nitro-2-(4-phenylpiperazin-1-yl)benzaldehyde
• IUPAC Traditional name: 5-nitro-2-(4-phenylpiperazin-1-yl)benzaldehyde
• Synonyms: 5-Nitro-2-(4-phenylpiperazino)benzenecarbaldehyde; 5-Nitro-2-(4-phenylpiperazin-1-yl)benzaldehyde

Database IDs

• CAS Number: 871807-34-0
• MDL Number: MFCD06783545
• PubChem SID: 162049047
• PubChem CID: 4912268

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.469779
• LogD (pH = 7.4): 3.4719877
• Log P: 3.472016
• Molar Refractivity: 90.9439 cm^3
• Polarizability: 32.600483 Å^3
• Polar Surface Area: 69.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 150 °C; 149-150°C

Safety Information

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

Product Information

• Purity: >95%