1-(furan-2-ylmethyl)piperidin-4-one

• ChemBase ID: 143780
• Molecular Formular: C10H13NO2
• Molecular Mass: 179.21572
• Monoisotopic Mass: 179.09462866
• SMILES: c1cc(oc1)CN1CCC(=O)CC1
• Canonical SMILES: O=C1CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C10H13NO2/c12-9-3-5-11(6-4-9)8-10-2-1-7-13-10/h1-2,7H,3-6,8H2
• InChIKey: HPGJGAKKRDVUJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-2-ylmethyl)piperidin-4-one
• IUPAC Traditional name: 1-(furan-2-ylmethyl)piperidin-4-one
• Synonyms: 1-(2-Furylmethyl)piperidin-4-one; 1-(2-furylmethyl)piperidin-4-one

Database IDs

• CAS Number: 41661-55-6
• MDL Number: MFCD08059718
• PubChem SID: 162237997
• PubChem CID: 6421276

CALCULATED PROPERTIES

• Acid pKa: 18.186808
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.26018503
• LogD (pH = 7.4): 0.9365678
• Log P: 0.95785254
• Molar Refractivity: 49.467 cm^3
• Polarizability: 19.113083 Å^3
• Polar Surface Area: 33.45 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C10H13NO2

DETAILS

Sigma Aldrich - CBR00537

Other Notes
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