5-(4-methylpiperidin-1-yl)furan-2-carbaldehyde

• ChemBase ID: 15200
• Molecular Formular: C11H15NO2
• Molecular Mass: 193.2423
• Monoisotopic Mass: 193.11027873
• SMILES: c1(N2CCC(CC2)C)oc(cc1)C=O
• Canonical SMILES: O=Cc1ccc(o1)N1CCC(CC1)C
• InChI: InChI=1S/C11H15NO2/c1-9-4-6-12(7-5-9)11-3-2-10(8-13)14-11/h2-3,8-9H,4-7H2,1H3
• InChIKey: RQILMBASKZCFER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-methylpiperidin-1-yl)furan-2-carbaldehyde
• IUPAC Traditional name: 5-(4-methylpiperidin-1-yl)furan-2-carbaldehyde
• Synonyms: 5-(4-Methyl-piperidin-1-yl)-furan-2-carbaldehyde

Database IDs

• CAS Number: 842973-89-1
• MDL Number: MFCD06011111
• PubChem SID: 160978507
• PubChem CID: 3160428

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.080715
• LogD (pH = 7.4): 2.080715
• Log P: 2.080715
• Molar Refractivity: 55.4054 cm^3
• Polarizability: 20.560547 Å^3
• Polar Surface Area: 33.45 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false