(6S)-6-(hydroxymethyl)piperidin-2-one

• ChemBase ID: 798936
• Molecular Formular: C6H11NO2
• Molecular Mass: 129.15704
• Monoisotopic Mass: 129.0789786
• SMILES: C1C[C@H](NC(=O)C1)CO
• Canonical SMILES: OC[C@@H]1CCCC(=O)N1
• InChI: InChI=1S/C6H11NO2/c8-4-5-2-1-3-6(9)7-5/h5,8H,1-4H2,(H,7,9)/t5-/m0/s1
• InChIKey: VMOQVTPKGUXWKA-YFKPBYRVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6S)-6-(hydroxymethyl)piperidin-2-one
• IUPAC Traditional name: (6S)-6-(hydroxymethyl)piperidin-2-one
• Synonyms: (6S)-6-(hydroxymethyl)-2-piperidinone

Database IDs

• CAS Number: 128726-47-6

CALCULATED PROPERTIES

• Acid pKa: 14.341707
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.7653756
• LogD (pH = 7.4): -0.7653756
• Log P: -0.76537555
• Molar Refractivity: 32.8214 cm^3
• Polarizability: 12.922368 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%