3-methylpiperidin-2-one

• ChemBase ID: 101054
• Molecular Formular: C6H11NO
• Molecular Mass: 113.15764
• Monoisotopic Mass: 113.08406398
• SMILES: C1(=O)NCCCC1C
• Canonical SMILES: O=C1NCCCC1C
• InChI: InChI=1S/C6H11NO/c1-5-3-2-4-7-6(5)8/h5H,2-4H2,1H3,(H,7,8)
• InChIKey: PHGAOXNFCZKFTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylpiperidin-2-one
• IUPAC Traditional name: 3-methyl-piperidin-2-one
• Synonyms: 3-methylpiperidin-2-one

Database IDs

• CAS Number: 3768-43-2
• MDL Number: MFCD00177941
• PubChem SID: 162087030
• PubChem CID: 107169

CALCULATED PROPERTIES

• Acid pKa: 14.94066
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.4079453
• LogD (pH = 7.4): 0.40794563
• Log P: 0.40794563
• Molar Refractivity: 31.4334 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%; 97%