2-(4-methylpiperazin-1-yl)-5-nitrobenzaldehyde

• ChemBase ID: 44624
• Molecular Formular: C12H15N3O3
• Molecular Mass: 249.2658
• Monoisotopic Mass: 249.11134136
• SMILES: c1cc(c(cc1[N+](=O)[O-])C=O)N1CCN(CC1)C
• Canonical SMILES: O=Cc1cc(ccc1N1CCN(CC1)C)[N+](=O)[O-]
• InChI: InChI=1S/C12H15N3O3/c1-13-4-6-14(7-5-13)12-3-2-11(15(17)18)8-10(12)9-16/h2-3,8-9H,4-7H2,1H3
• InChIKey: HFZHSQQYSJEZPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methylpiperazin-1-yl)-5-nitrobenzaldehyde
• IUPAC Traditional name: 2-(4-methylpiperazin-1-yl)-5-nitrobenzaldehyde
• Synonyms: 2-(4-Methylpiperazino)-5-nitrobenzenecarbaldehyde

Database IDs

• CAS Number: 30742-63-3
• MDL Number: MFCD00431681
• PubChem SID: 162049387
• PubChem CID: 2916635

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.41566297
• LogD (pH = 7.4): 1.5118504
• Log P: 1.5808958
• Molar Refractivity: 70.4454 cm^3
• Polarizability: 25.259394 Å^3
• Polar Surface Area: 69.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150 - 153 °C; 150-153°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%