3-hydroxypiperidin-2-one

• ChemBase ID: 247281
• Molecular Formular: C5H9NO2
• Molecular Mass: 115.13046
• Monoisotopic Mass: 115.06332853
• SMILES: C1(=O)NCCCC1O
• Canonical SMILES: O=C1NCCCC1O
• InChI: InChI=1S/C5H9NO2/c7-4-2-1-3-6-5(4)8/h4,7H,1-3H2,(H,6,8)
• InChIKey: RYKLZUPYJFFNRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxypiperidin-2-one
• IUPAC Traditional name: 3-hydroxypiperidin-2-one
• Synonyms: 3-hydroxypiperidin-2-one

Database IDs

• CAS Number: 19365-08-3
• MDL Number: MFCD00023163
• PubChem SID: 164303191
• PubChem CID: 264990

CALCULATED PROPERTIES

• Acid pKa: 13.116442
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.0061066
• LogD (pH = 7.4): -1.0061073
• Log P: -1.0061065
• Molar Refractivity: 28.3511 cm^3
• Polarizability: 11.098675 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.947

Product Information

• Purity: 95%; 95+%; 97%