3-methylpiperidin-4-one

• ChemBase ID: 288973
• Molecular Formular: C6H11NO
• Molecular Mass: 113.15764
• Monoisotopic Mass: 113.08406398
• SMILES: O=C1C(C)CNCC1
• Canonical SMILES: O=C1CCNCC1C
• InChI: InChI=1S/C6H11NO/c1-5-4-7-3-2-6(5)8/h5,7H,2-4H2,1H3
• InChIKey: KTWRIXHINMYODR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylpiperidin-4-one
• IUPAC Traditional name: 3-methylpiperidin-4-one
• Synonyms: 3-Methylpiperidin-4-one

Database IDs

• CAS Number: 5773-58-0
• MDL Number: MFCD07787596
• PubChem SID: 180674504
• PubChem CID: 12284277

CALCULATED PROPERTIES

• Acid pKa: 17.920343
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.312942
• LogD (pH = 7.4): -0.59180415
• Log P: 0.33307114
• Molar Refractivity: 31.7433 cm^3
• Polarizability: 12.650581 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%