3-(piperidin-1-yl)phenol

• ChemBase ID: 85538
• Molecular Formular: C11H15NO
• Molecular Mass: 177.2429
• Monoisotopic Mass: 177.11536411
• SMILES: N1(c2cccc(c2)O)CCCCC1
• Canonical SMILES: Oc1cccc(c1)N1CCCCC1
• InChI: InChI=1S/C11H15NO/c13-11-6-4-5-10(9-11)12-7-2-1-3-8-12/h4-6,9,13H,1-3,7-8H2
• InChIKey: YNLRDTBLEOQPQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(piperidin-1-yl)phenol
• IUPAC Traditional name: 3-(piperidin-1-yl)phenol
• Synonyms: 3-(Piperidin-1-yl)phenol; 3-piperidinophenol

Database IDs

• CAS Number: 27292-50-8
• MDL Number: MFCD00053001
• PubChem SID: 162072654
• PubChem CID: 229855

CALCULATED PROPERTIES

• Acid pKa: 9.772681
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5833995
• LogD (pH = 7.4): 2.6256402
• Log P: 2.6280904
• Molar Refractivity: 54.6095 cm^3
• Polarizability: 20.554836 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%