4-(hydroxymethyl)piperidin-4-ol

• ChemBase ID: 63469
• Molecular Formular: C6H13NO2
• Molecular Mass: 131.17292
• Monoisotopic Mass: 131.09462866
• SMILES: C1(CO)(O)CCNCC1
• Canonical SMILES: OCC1(O)CCNCC1
• InChI: InChI=1S/C6H13NO2/c8-5-6(9)1-3-7-4-2-6/h7-9H,1-5H2
• InChIKey: BCOGPFMRSSZIFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(hydroxymethyl)piperidin-4-ol
• IUPAC Traditional name: 4-(hydroxymethyl)piperidin-4-ol
• Synonyms: 4-(Hydroxymethyl)-4-piperidinol

Database IDs

• CAS Number: 89584-31-6
• MDL Number: MFCD13176333
• PubChem SID: 162029208
• PubChem CID: 22744473

CALCULATED PROPERTIES

• Acid pKa: 13.808428
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -4.7977166
• LogD (pH = 7.4): -3.6253319
• Log P: -1.6411521
• Molar Refractivity: 34.5996 cm^3
• Polarizability: 13.835553 Å^3
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%