1-(2-hydroxyacetyl)piperidin-4-one

• ChemBase ID: 270777
• Molecular Formular: C7H11NO3
• Molecular Mass: 157.16714
• Monoisotopic Mass: 157.07389322
• SMILES: N1(C(=O)CO)CCC(=O)CC1
• Canonical SMILES: OCC(=O)N1CCC(=O)CC1
• InChI: InChI=1S/C7H11NO3/c9-5-7(11)8-3-1-6(10)2-4-8/h9H,1-5H2
• InChIKey: SXVFUEKYLXKPDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-hydroxyacetyl)piperidin-4-one
• IUPAC Traditional name: 1-(2-hydroxyacetyl)piperidin-4-one
• Synonyms: 1-(2-hydroxyacetyl)piperidin-4-one

Database IDs

• MDL Number: MFCD16165814
• PubChem SID: 164326687
• PubChem CID: 50990656

CALCULATED PROPERTIES

• Acid pKa: 13.63259
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.417221
• LogD (pH = 7.4): -1.4172212
• Log P: -1.417221
• Molar Refractivity: 38.4369 cm^3
• Polarizability: 14.888244 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 49 - 51°C
• Hydrophobicity(logP): -0.662

Product Information

• Purity: 95%