1-[2-(hydroxymethyl)piperidin-1-yl]ethan-1-one

• ChemBase ID: 283140
• Molecular Formular: C8H15NO2
• Molecular Mass: 157.2102
• Monoisotopic Mass: 157.11027873
• SMILES: N1(C(=O)C)C(CO)CCCC1
• Canonical SMILES: OCC1CCCCN1C(=O)C
• InChI: InChI=1S/C8H15NO2/c1-7(11)9-5-3-2-4-8(9)6-10/h8,10H,2-6H2,1H3
• InChIKey: FJMSUFXIECAXGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(hydroxymethyl)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 1-[2-(hydroxymethyl)piperidin-1-yl]ethanone
• Synonyms: 1-[2-(hydroxymethyl)piperidin-1-yl]ethan-1-one

Database IDs

• MDL Number: MFCD11934401
• PubChem SID: 180668671
• PubChem CID: 14043897

CALCULATED PROPERTIES

• Acid pKa: 15.094563
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.3629059
• LogD (pH = 7.4): -0.36290503
• Log P: -0.362905
• Molar Refractivity: 42.3638 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): -0.282

Product Information

• Purity: 95%