1-[4-(hydroxymethyl)phenyl]piperidin-4-ol

• ChemBase ID: 66380
• Molecular Formular: C12H17NO2
• Molecular Mass: 207.26888
• Monoisotopic Mass: 207.12592879
• SMILES: N1(CCC(CC1)O)c1ccc(cc1)CO
• Canonical SMILES: OCc1ccc(cc1)N1CCC(CC1)O
• InChI: InChI=1S/C12H17NO2/c14-9-10-1-3-11(4-2-10)13-7-5-12(15)6-8-13/h1-4,12,14-15H,5-9H2
• InChIKey: HHSLCCVWYRRLNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(hydroxymethyl)phenyl]piperidin-4-ol
• IUPAC Traditional name: 1-[4-(hydroxymethyl)phenyl]piperidin-4-ol
• Synonyms: 1-(4-Hydroxymethylphenyl)piperidin-4-ol

Database IDs

• CAS Number: 914349-20-5
• MDL Number: MFCD05864753
• PubChem SID: 162032118
• PubChem CID: 40428546

CALCULATED PROPERTIES

• Acid pKa: 14.859832
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.558706
• LogD (pH = 7.4): 0.63099533
• Log P: 0.6319995
• Molar Refractivity: 61.0268 cm^3
• Polarizability: 23.019247 Å^3
• Polar Surface Area: 43.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%