2-(4-benzylpiperazin-1-yl)pyridine-3-carbaldehyde

• ChemBase ID: 40693
• Molecular Formular: C17H19N3O
• Molecular Mass: 281.35226
• Monoisotopic Mass: 281.15281224
• SMILES: c1(N2CCN(Cc3ccccc3)CC2)c(C=O)cccn1
• Canonical SMILES: O=Cc1cccnc1N1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C17H19N3O/c21-14-16-7-4-8-18-17(16)20-11-9-19(10-12-20)13-15-5-2-1-3-6-15/h1-8,14H,9-13H2
• InChIKey: BEBTWJZTZYJLQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-benzylpiperazin-1-yl)pyridine-3-carbaldehyde
• IUPAC Traditional name: 2-(4-benzylpiperazin-1-yl)pyridine-3-carbaldehyde
• Synonyms: 2-(4-Benzylpiperazino)nicotinaldehyde

Database IDs

• MDL Number: MFCD06659545
• PubChem SID: 162045456
• PubChem CID: 2763588

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2877446
• LogD (pH = 7.4): 2.6164105
• Log P: 2.7421699
• Molar Refractivity: 85.8899 cm^3
• Polarizability: 32.070713 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89 - 91 °C; 89-91°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: > 95%; >95%