6-(piperidin-4-yl)pyridine-3-carbaldehyde

• ChemBase ID: 814052
• Molecular Formular: C11H14N2O
• Molecular Mass: 190.24166
• Monoisotopic Mass: 190.11061308
• SMILES: c1c(cnc(c1)C1CCNCC1)C=O
• Canonical SMILES: O=Cc1ccc(nc1)C1CCNCC1
• InChI: InChI=1S/C11H14N2O/c14-8-9-1-2-11(13-7-9)10-3-5-12-6-4-10/h1-2,7-8,10,12H,3-6H2
• InChIKey: BVJMXDFBZPYYPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1196145-34-2

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.506592
• LogD (pH = 7.4): -1.6819123
• Log P: 0.7030238
• Molar Refractivity: 55.5082 cm^3
• Polarizability: 21.25098 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%