4-(hydroxymethyl)-1-methylpiperidin-2-one

• ChemBase ID: 63141
• Molecular Formular: C7H13NO2
• Molecular Mass: 143.18362
• Monoisotopic Mass: 143.09462866
• SMILES: OCC1CCN(C)C(=O)C1
• Canonical SMILES: OCC1CCN(C(=O)C1)C
• InChI: InChI=1S/C7H13NO2/c1-8-3-2-6(5-9)4-7(8)10/h6,9H,2-5H2,1H3
• InChIKey: QCFBLWLBSQDHDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(hydroxymethyl)-1-methylpiperidin-2-one
• IUPAC Traditional name: 4-(hydroxymethyl)-1-methylpiperidin-2-one
• Synonyms: 4-Hydroxymethyl-1-methyl-2-piperidone

Database IDs

• CAS Number: 20845-32-3
• MDL Number: MFCD17015932
• PubChem SID: 162028880
• PubChem CID: 22030674

CALCULATED PROPERTIES

• Acid pKa: 15.450586
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.98307073
• LogD (pH = 7.4): -0.9830704
• Log P: -0.9830704
• Molar Refractivity: 38.1559 cm^3
• Polarizability: 14.750852 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%