4-(2-phenoxyethoxy)piperidine hydrochloride

• ChemBase ID: 47099
• Molecular Formular: C13H20ClNO2
• Molecular Mass: 257.7564
• Monoisotopic Mass: 257.11825657
• SMILES: N1CCC(CC1)OCCOc1ccccc1.Cl
• Canonical SMILES: N1CCC(CC1)OCCOc1ccccc1.Cl
• InChI: InChI=1S/C13H19NO2.ClH/c1-2-4-12(5-3-1)15-10-11-16-13-6-8-14-9-7-13;/h1-5,13-14H,6-11H2;1H
• InChIKey: UMJQGATXTWILNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-phenoxyethoxy)piperidine hydrochloride
• IUPAC Traditional name: 4-(2-phenoxyethoxy)piperidine hydrochloride
• Synonyms: 4-(2-Phenoxyethoxy)piperidine hydrochloride

Database IDs

• MDL Number: MFCD13560982
• PubChem SID: 162051862
• PubChem CID: 53409881

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.8075777
• LogD (pH = 7.4): -1.1191708
• Log P: 1.4123572
• Molar Refractivity: 63.7211 cm^3
• Polarizability: 25.387354 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165 - 167°C
• Hydrophobicity(logP): 1.423

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%