3-(4-methylpiperazin-1-yl)benzaldehyde

• ChemBase ID: 796390
• Molecular Formular: C12H16N2O
• Molecular Mass: 204.26824
• Monoisotopic Mass: 204.12626314
• SMILES: c1(cc(ccc1)N1CCN(CC1)C)C=O
• Canonical SMILES: O=Cc1cccc(c1)N1CCN(CC1)C
• InChI: InChI=1S/C12H16N2O/c1-13-5-7-14(8-6-13)12-4-2-3-11(9-12)10-15/h2-4,9-10H,5-8H2,1H3
• InChIKey: LQDFMHOZQXAHNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methylpiperazin-1-yl)benzaldehyde
• IUPAC Traditional name: 3-(4-methylpiperazin-1-yl)benzaldehyde
• Synonyms: 3-(4-Methylpiperazin-1-yl)benzaldehyde

Database IDs

• CAS Number: 628325-62-2

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.054580234
• LogD (pH = 7.4): 1.4710404
• Log P: 1.6409116
• Molar Refractivity: 63.1207 cm^3
• Polarizability: 23.369156 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%