1-(propan-2-yl)piperidin-3-one

• ChemBase ID: 68076
• Molecular Formular: C8H15NO
• Molecular Mass: 141.2108
• Monoisotopic Mass: 141.11536411
• SMILES: N1(CC(=O)CCC1)C(C)C
• Canonical SMILES: O=C1CCCN(C1)C(C)C
• InChI: InChI=1S/C8H15NO/c1-7(2)9-5-3-4-8(10)6-9/h7H,3-6H2,1-2H3
• InChIKey: CYQIRCHOEWIART-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(propan-2-yl)piperidin-3-one
• IUPAC Traditional name: 1-isopropylpiperidin-3-one
• Synonyms: 1-Isopropylpiperidin-3-one; 1-ISOPROPYL-PIPERIDIN-3-ONE

Database IDs

• CAS Number: 77799-73-6
• MDL Number: MFCD07374380
• PubChem SID: 162033808
• PubChem CID: 12689965

CALCULATED PROPERTIES

• Acid pKa: 18.622784
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.28548983
• LogD (pH = 7.4): 0.9080371
• Log P: 0.99816424
• Molar Refractivity: 41.6865 cm^3
• Polarizability: 16.334124 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%