2-(piperidin-1-yl)quinoline-3-carbaldehyde

• ChemBase ID: 232723
• Molecular Formular: C15H16N2O
• Molecular Mass: 240.30034
• Monoisotopic Mass: 240.12626314
• SMILES: c1(nc2c(cc1C=O)cccc2)N1CCCCC1
• Canonical SMILES: O=Cc1cc2ccccc2nc1N1CCCCC1
• InChI: InChI=1S/C15H16N2O/c18-11-13-10-12-6-2-3-7-14(12)16-15(13)17-8-4-1-5-9-17/h2-3,6-7,10-11H,1,4-5,8-9H2
• InChIKey: KZVFBQJVPRFXRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperidin-1-yl)quinoline-3-carbaldehyde
• IUPAC Traditional name: 2-(piperidin-1-yl)quinoline-3-carbaldehyde
• Synonyms: 2-piperidin-1-ylquinoline-3-carbaldehyde

Database IDs

• MDL Number: MFCD04624257
• PubChem SID: 164288633
• PubChem CID: 2772156

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.327095
• LogD (pH = 7.4): 3.395325
• Log P: 3.3962703
• Molar Refractivity: 73.4474 cm^3
• Polarizability: 28.487305 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 120°C
• Hydrophobicity(logP): 3.861

Product Information

• Purity: 95%