2-hydroxy-1-(4-methylpiperidin-1-yl)ethan-1-one

• ChemBase ID: 257082
• Molecular Formular: C8H15NO2
• Molecular Mass: 157.2102
• Monoisotopic Mass: 157.11027873
• SMILES: N1(C(=O)CO)CCC(CC1)C
• Canonical SMILES: OCC(=O)N1CCC(CC1)C
• InChI: InChI=1S/C8H15NO2/c1-7-2-4-9(5-3-7)8(11)6-10/h7,10H,2-6H2,1H3
• InChIKey: NRPQQJOFPDWWGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-1-(4-methylpiperidin-1-yl)ethan-1-one
• IUPAC Traditional name: 2-hydroxy-1-(4-methylpiperidin-1-yl)ethanone
• Synonyms: 2-(4-methylpiperidin-1-yl)-2-oxoethanol

Database IDs

• MDL Number: MFCD08442689
• PubChem SID: 164312992
• PubChem CID: 16769494

CALCULATED PROPERTIES

• Acid pKa: 13.632843
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.26279902
• LogD (pH = 7.4): -0.26279926
• Log P: -0.26279902
• Molar Refractivity: 42.6521 cm^3
• Polarizability: 16.582787 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.714

Product Information

• Purity: 95%