1-[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]ethan-1-one hydrochloride

• ChemBase ID: 243055
• Molecular Formular: C14H20ClNO2
• Molecular Mass: 269.7671
• Monoisotopic Mass: 269.11825657
• SMILES: c1(cc(C(=O)C)ccc1O)CN1CCCCC1.Cl
• Canonical SMILES: CC(=O)c1ccc(c(c1)CN1CCCCC1)O.Cl
• InChI: InChI=1S/C14H19NO2.ClH/c1-11(16)12-5-6-14(17)13(9-12)10-15-7-3-2-4-8-15;/h5-6,9,17H,2-4,7-8,10H2,1H3;1H
• InChIKey: GHVPSTYNGZWQPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]ethan-1-one hydrochloride
• IUPAC Traditional name: 1-[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]ethanone hydrochloride
• Synonyms: 1-[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]ethanone hydrochloride

Database IDs

• CAS Number: 92500-17-9
• MDL Number: MFCD07290462
• PubChem SID: 164298965
• PubChem CID: 16246635

CALCULATED PROPERTIES

• Acid pKa: 6.598562
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.3011326
• LogD (pH = 7.4): 0.7253911
• Log P: 0.7250989
• Molar Refractivity: 69.1264 cm^3
• Polarizability: 26.509203 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 217 - 219°C
• Hydrophobicity(logP): 2.432

Product Information

• Purity: 95%
• Salt Data: HCl