5-(piperidin-1-yl)furan-2-carbaldehyde

• ChemBase ID: 11405
• Molecular Formular: C10H13NO2
• Molecular Mass: 179.21572
• Monoisotopic Mass: 179.09462866
• SMILES: c1cc(oc1N1CCCCC1)C=O
• Canonical SMILES: O=Cc1ccc(o1)N1CCCCC1
• InChI: InChI=1S/C10H13NO2/c12-8-9-4-5-10(13-9)11-6-2-1-3-7-11/h4-5,8H,1-3,6-7H2
• InChIKey: UEIBBOBGTJMFRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(piperidin-1-yl)furan-2-carbaldehyde
• IUPAC Traditional name: 5-(piperidin-1-yl)furan-2-carbaldehyde
• Synonyms: 5-Piperidin-1-yl-furan-2-carbaldehyde; 5-piperidin-1-yl-2-furaldehyde

Database IDs

• CAS Number: 22868-60-6
• MDL Number: MFCD02614962
• PubChem SID: 160974712
• PubChem CID: 601613

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7936958
• LogD (pH = 7.4): 1.7936958
• Log P: 1.7936958
• Molar Refractivity: 50.8568 cm^3
• Polarizability: 18.724655 Å^3
• Polar Surface Area: 33.45 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.785
• Hydrophobicity(logP): 2.383

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%