piperidine-4-carbaldehyde

• ChemBase ID: 86566
• Molecular Formular: C6H11NO
• Molecular Mass: 113.15764
• Monoisotopic Mass: 113.08406398
• SMILES: N1CCC(CC1)C=O
• Canonical SMILES: O=CC1CCNCC1
• InChI: InChI=1S/C6H11NO/c8-5-6-1-3-7-4-2-6/h5-7H,1-4H2
• InChIKey: HRVXPXCISZSDCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: piperidine-4-carbaldehyde
• IUPAC Traditional name: piperidine-4-carbaldehyde
• Synonyms: 4-Formylpiperidine; Piperidine-4-carboxaldehyde

Database IDs

• CAS Number: 50675-20-2
• MDL Number: MFCD08063889
• PubChem SID: 162073682
• PubChem CID: 14495648

CALCULATED PROPERTIES

• Acid pKa: 15.002543
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.500529
• LogD (pH = 7.4): -2.8471894
• Log P: -0.2783841
• Molar Refractivity: 32.1499 cm^3
• Polarizability: 12.650581 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant