2-(piperidin-1-yl)pyridine-4-carbaldehyde

• ChemBase ID: 101318
• Molecular Formular: C11H14N2O
• Molecular Mass: 190.24166
• Monoisotopic Mass: 190.11061308
• SMILES: c1(N2CCCCC2)nccc(c1)C=O
• Canonical SMILES: O=Cc1ccnc(c1)N1CCCCC1
• InChI: InChI=1S/C11H14N2O/c14-9-10-4-5-12-11(8-10)13-6-2-1-3-7-13/h4-5,8-9H,1-3,6-7H2
• InChIKey: HLKPMTVMKNYPIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperidin-1-yl)pyridine-4-carbaldehyde
• IUPAC Traditional name: 2-(piperidin-1-yl)pyridine-4-carbaldehyde
• Synonyms: 2-piperidinoisonicotinaldehyde

Database IDs

• CAS Number: 876316-39-1
• MDL Number: MFCD09025857
• PubChem SID: 162086750
• PubChem CID: 18525841

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9812857
• LogD (pH = 7.4): 2.0204191
• Log P: 2.0209432
• Molar Refractivity: 57.3692 cm^3
• Polarizability: 20.941486 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 2

PROPERTIES

Product Information

• Purity: 97%