1-(furan-2-ylmethyl)piperidine-4-carbaldehyde

• ChemBase ID: 101504
• Molecular Formular: C11H15NO2
• Molecular Mass: 193.2423
• Monoisotopic Mass: 193.11027873
• SMILES: N1(Cc2occc2)CCC(C=O)CC1
• Canonical SMILES: O=CC1CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C11H15NO2/c13-9-10-3-5-12(6-4-10)8-11-2-1-7-14-11/h1-2,7,9-10H,3-6,8H2
• InChIKey: WNHAQLLATBSKCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-2-ylmethyl)piperidine-4-carbaldehyde
• IUPAC Traditional name: 1-(furan-2-ylmethyl)piperidine-4-carbaldehyde
• Synonyms: 1-(2-furylmethyl)piperidine-4-carbaldehyde

Database IDs

• CAS Number: 934570-56-6
• MDL Number: MFCD09966158
• PubChem SID: 162088255
• PubChem CID: 42556088

CALCULATED PROPERTIES

• Acid pKa: 14.911147
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.4119323
• LogD (pH = 7.4): 0.32440773
• Log P: 0.8893836
• Molar Refractivity: 54.4481 cm^3
• Polarizability: 20.951437 Å^3
• Polar Surface Area: 33.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%