1-phenylpiperidine-4-carbaldehyde

• ChemBase ID: 292413
• Molecular Formular: C12H15NO
• Molecular Mass: 189.2536
• Monoisotopic Mass: 189.11536411
• SMILES: O=CC1CCN(CC1)c1ccccc1
• Canonical SMILES: O=CC1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C12H15NO/c14-10-11-6-8-13(9-7-11)12-4-2-1-3-5-12/h1-5,10-11H,6-9H2
• InChIKey: PRQRNNQMKUAVAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenylpiperidine-4-carbaldehyde
• IUPAC Traditional name: 1-phenylpiperidine-4-carbaldehyde
• Synonyms: 1-Phenylpiperidine-4-carbaldehyde

Database IDs

• CAS Number: 111153-74-3
• MDL Number: MFCD06410645
• PubChem SID: 180677944
• PubChem CID: 13842992

CALCULATED PROPERTIES

• Acid pKa: 17.023056
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6813773
• LogD (pH = 7.4): 1.9900079
• Log P: 1.995784
• Molar Refractivity: 57.9431 cm^3
• Polarizability: 21.866447 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%