1-(4-hydroxypiperidin-1-yl)ethan-1-one

• ChemBase ID: 57508
• Molecular Formular: C7H13NO2
• Molecular Mass: 143.18362
• Monoisotopic Mass: 143.09462866
• SMILES: C1CN(CCC1O)C(=O)C
• Canonical SMILES: OC1CCN(CC1)C(=O)C
• InChI: InChI=1S/C7H13NO2/c1-6(9)8-4-2-7(10)3-5-8/h7,10H,2-5H2,1H3
• InChIKey: KZPIFQYDCVCSDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-hydroxypiperidin-1-yl)ethan-1-one
• IUPAC Traditional name: 1-(4-hydroxypiperidin-1-yl)ethanone
• Synonyms: 1-Acetylpiperidin-4-ol; 1-acetyl-4-piperidinol

Database IDs

• CAS Number: 4045-22-1
• MDL Number: MFCD11044209
• PubChem SID: 162062271
• PubChem CID: 10749291

CALCULATED PROPERTIES

• Acid pKa: 15.177589
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2648767
• LogD (pH = 7.4): -1.2648766
• Log P: -1.2648766
• Molar Refractivity: 37.9836 cm^3
• Polarizability: 14.750852 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false