4-(phenoxymethyl)piperidine hydrochloride

• ChemBase ID: 20756
• Molecular Formular: C12H18ClNO
• Molecular Mass: 227.73042
• Monoisotopic Mass: 227.10769188
• SMILES: N1CCC(COc2ccccc2)CC1.Cl
• Canonical SMILES: N1CCC(CC1)COc1ccccc1.Cl
• InChI: InChI=1S/C12H17NO.ClH/c1-2-4-12(5-3-1)14-10-11-6-8-13-9-7-11;/h1-5,11,13H,6-10H2;1H
• InChIKey: XRWWXZPTHSCQPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(phenoxymethyl)piperidine hydrochloride
• IUPAC Traditional name: 4-(phenoxymethyl)piperidine hydrochloride
• Synonyms: 4-(Phenoxymethyl)piperidine hydrochloride

Database IDs

• MDL Number: MFCD09879196
• PubChem SID: 160984063
• PubChem CID: 44144948

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3114874
• LogD (pH = 7.4): -0.8507166
• Log P: 1.9199334
• Molar Refractivity: 57.4956 cm^3
• Polarizability: 22.871307 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 3

PROPERTIES

Physical Property

• Melting Point: 213 - 215°C
• Hydrophobicity(logP): 2.292

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%