4-(4-ethylpiperazin-1-yl)benzaldehyde

• ChemBase ID: 66276
• Molecular Formular: C13H18N2O
• Molecular Mass: 218.29482
• Monoisotopic Mass: 218.14191321
• SMILES: C(=O)c1ccc(cc1)N1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)c1ccc(cc1)C=O
• InChI: InChI=1S/C13H18N2O/c1-2-14-7-9-15(10-8-14)13-5-3-12(11-16)4-6-13/h3-6,11H,2,7-10H2,1H3
• InChIKey: UXVDOPUAJVRFDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-ethylpiperazin-1-yl)benzaldehyde
• IUPAC Traditional name: 4-(4-ethylpiperazin-1-yl)benzaldehyde
• Synonyms: 4-(4-Ethylpiperazin-1-yl)benzaldehyde

Database IDs

• CAS Number: 197638-76-9
• MDL Number: MFCD05864670
• PubChem SID: 162032015
• PubChem CID: 10513024

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.15497705
• LogD (pH = 7.4): 1.7229265
• Log P: 1.9977195
• Molar Refractivity: 67.8693 cm^3
• Polarizability: 25.212519 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%