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

• ChemBase ID: 282763
• Molecular Formular: C11H12N2O2
• Molecular Mass: 204.22518
• Monoisotopic Mass: 204.08987763
• SMILES: N1(CC(=O)NCC1)c1ccc(C=O)cc1
• Canonical SMILES: O=Cc1ccc(cc1)N1CCNC(=O)C1
• InChI: InChI=1S/C11H12N2O2/c14-8-9-1-3-10(4-2-9)13-6-5-12-11(15)7-13/h1-4,8H,5-7H2,(H,12,15)
• InChIKey: UTDGWGHLQNPKOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11156400
• PubChem SID: 180668294
• PubChem CID: 28603755

CALCULATED PROPERTIES

• Acid pKa: 13.956943
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5169838
• LogD (pH = 7.4): 0.51698375
• Log P: 0.5169838
• Molar Refractivity: 57.9051 cm^3
• Polarizability: 21.217836 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 192 - 194°C
• Hydrophobicity(logP): 0.893

Product Information

• Purity: 95%