4-methylpiperidin-2-one

• ChemBase ID: 240237
• Molecular Formular: C6H11NO
• Molecular Mass: 113.15764
• Monoisotopic Mass: 113.08406398
• SMILES: C1(=O)NCCC(C1)C
• Canonical SMILES: CC1CCNC(=O)C1
• InChI: InChI=1S/C6H11NO/c1-5-2-3-7-6(8)4-5/h5H,2-4H2,1H3,(H,7,8)
• InChIKey: PTSGHGGLRADEFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylpiperidin-2-one
• IUPAC Traditional name: 4-methylpiperidin-2-one
• Synonyms: 4-methylpiperidin-2-one

Database IDs

• MDL Number: MFCD13178698
• PubChem SID: 164296147
• PubChem CID: 14146878

CALCULATED PROPERTIES

• Acid pKa: 14.986997
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.15197815
• LogD (pH = 7.4): 0.15197845
• Log P: 0.15197846
• Molar Refractivity: 31.4075 cm^3
• Polarizability: 12.265093 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.105

Product Information

• Purity: 95%