3-(hydroxymethyl)piperidin-3-ol

• ChemBase ID: 309173
• Molecular Formular: C6H13NO2
• Molecular Mass: 131.17292
• Monoisotopic Mass: 131.09462866
• SMILES: C1(O)(CNCCC1)CO
• Canonical SMILES: OCC1(O)CCCNC1
• InChI: InChI=1S/C6H13NO2/c8-5-6(9)2-1-3-7-4-6/h7-9H,1-5H2
• InChIKey: RNGTVNNILWIEBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(hydroxymethyl)piperidin-3-ol
• IUPAC Traditional name: 3-(hydroxymethyl)piperidin-3-ol
• Synonyms: 3-(hydroxymethyl)-3-piperidinol

Database IDs

• CAS Number: 848069-91-0
• MDL Number: MFCD13183899

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -4.3345137
• LogD (pH = 7.4): -3.138399
• Log P: -1.1837492
• Molar Refractivity: 34.3788 cm^3
• Polarizability: 13.835553 Å^3
• Polar Surface Area: 52.49 Å^2