4-(4-benzylpiperazin-1-yl)benzaldehyde

• ChemBase ID: 40380
• Molecular Formular: C18H20N2O
• Molecular Mass: 280.3642
• Monoisotopic Mass: 280.15756327
• SMILES: N1(c2ccc(C=O)cc2)CCN(Cc2ccccc2)CC1
• Canonical SMILES: O=Cc1ccc(cc1)N1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C18H20N2O/c21-15-17-6-8-18(9-7-17)20-12-10-19(11-13-20)14-16-4-2-1-3-5-16/h1-9,15H,10-14H2
• InChIKey: JDWZUVQRUPAVPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-benzylpiperazin-1-yl)benzaldehyde
• IUPAC Traditional name: 4-(4-benzylpiperazin-1-yl)benzaldehyde
• Synonyms: 4-(4-Benzylpiperazin-1-yl)benzaldehyde; 4-(4-Benzylpiperazino)benzenecarbaldehyde

Database IDs

• CAS Number: 166438-88-6
• MDL Number: MFCD01765492
• PubChem SID: 162045143
• PubChem CID: 2735507

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5237262
• LogD (pH = 7.4): 3.0911183
• Log P: 3.3653848
• Molar Refractivity: 87.7333 cm^3
• Polarizability: 32.987442 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 73-75°C; 82 - 84 °C; 82-84°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%