6-(4-benzylpiperazin-1-yl)pyridine-3-carbaldehyde

• ChemBase ID: 41493
• Molecular Formular: C17H19N3O
• Molecular Mass: 281.35226
• Monoisotopic Mass: 281.15281224
• SMILES: N1(c2ncc(C=O)cc2)CCN(Cc2ccccc2)CC1
• Canonical SMILES: O=Cc1ccc(nc1)N1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C17H19N3O/c21-14-16-6-7-17(18-12-16)20-10-8-19(9-11-20)13-15-4-2-1-3-5-15/h1-7,12,14H,8-11,13H2
• InChIKey: MEZSFGZCUVIHDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-benzylpiperazin-1-yl)pyridine-3-carbaldehyde
• IUPAC Traditional name: 6-(4-benzylpiperazin-1-yl)pyridine-3-carbaldehyde
• Synonyms: 6-(4-Benzylpiperazino)nicotinaldehyde

Database IDs

• CAS Number: 886360-69-6
• MDL Number: MFCD04973728
• PubChem SID: 162046256
• PubChem CID: 2763984

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2136261
• LogD (pH = 7.4): 2.5937507
• Log P: 2.7421699
• Molar Refractivity: 85.8899 cm^3
• Polarizability: 32.069042 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 82 - 85 °C; 82-85°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%