4-[2-(piperidin-1-yl)ethoxy]phenol hydrochloride

• ChemBase ID: 262510
• Molecular Formular: C13H20ClNO2
• Molecular Mass: 257.7564
• Monoisotopic Mass: 257.11825657
• SMILES: N1(CCOc2ccc(cc2)O)CCCCC1.Cl
• Canonical SMILES: Oc1ccc(cc1)OCCN1CCCCC1.Cl
• InChI: InChI=1S/C13H19NO2.ClH/c15-12-4-6-13(7-5-12)16-11-10-14-8-2-1-3-9-14;/h4-7,15H,1-3,8-11H2;1H
• InChIKey: WSHCCKUGRJYATP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(piperidin-1-yl)ethoxy]phenol hydrochloride
• IUPAC Traditional name: 4-[2-(piperidin-1-yl)ethoxy]phenol hydrochloride
• Synonyms: 4-[2-(piperidin-1-yl)ethoxy]phenol hydrochloride

Database IDs

• MDL Number: MFCD12913184
• PubChem SID: 164318420
• PubChem CID: 45792098

CALCULATED PROPERTIES

• Acid pKa: 9.959369
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.71606445
• LogD (pH = 7.4): 0.95248955
• Log P: 2.1145911
• Molar Refractivity: 64.6632 cm^3
• Polarizability: 25.297 Å^3
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 213 - 215°C
• Hydrophobicity(logP): 2.907

Product Information

• Purity: 95%