4-(hydroxymethyl)piperidin-2-one

• ChemBase ID: 63513
• Molecular Formular: C6H11NO2
• Molecular Mass: 129.15704
• Monoisotopic Mass: 129.0789786
• SMILES: O=C1CC(CO)CCN1
• Canonical SMILES: OCC1CCNC(=O)C1
• InChI: InChI=1S/C6H11NO2/c8-4-5-1-2-7-6(9)3-5/h5,8H,1-4H2,(H,7,9)
• InChIKey: DTSWKQMYYTZZMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(hydroxymethyl)piperidin-2-one
• IUPAC Traditional name: 4-(hydroxymethyl)piperidin-2-one
• Synonyms: 2-Oxopiperidine-4-methanol

Database IDs

• CAS Number: 53611-47-5
• MDL Number: MFCD17016089
• PubChem SID: 162029252
• PubChem CID: 21840017

CALCULATED PROPERTIES

• Acid pKa: 14.566847
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.2067467
• LogD (pH = 7.4): -1.2067465
• Log P: -1.2067465
• Molar Refractivity: 33.2592 cm^3
• Polarizability: 12.922368 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%