2-(4-acetylpiperazin-1-yl)benzaldehyde

• ChemBase ID: 262322
• Molecular Formular: C13H16N2O2
• Molecular Mass: 232.27834
• Monoisotopic Mass: 232.12117776
• SMILES: N1(C(=O)C)CCN(c2c(C=O)cccc2)CC1
• Canonical SMILES: O=Cc1ccccc1N1CCN(CC1)C(=O)C
• InChI: InChI=1S/C13H16N2O2/c1-11(17)14-6-8-15(9-7-14)13-5-3-2-4-12(13)10-16/h2-5,10H,6-9H2,1H3
• InChIKey: KFKXHZVBHCEHSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-acetylpiperazin-1-yl)benzaldehyde
• IUPAC Traditional name: 2-(4-acetylpiperazin-1-yl)benzaldehyde
• Synonyms: 2-(4-acetylpiperazin-1-yl)benzaldehyde

Database IDs

• MDL Number: MFCD11156387
• PubChem SID: 164318232
• PubChem CID: 28603718

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.86778563
• LogD (pH = 7.4): 0.86780566
• Log P: 0.86780596
• Molar Refractivity: 67.3919 cm^3
• Polarizability: 24.894672 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86 - 88°C
• Hydrophobicity(logP): 0.886

Product Information

• Purity: 95%