3-(phenoxymethyl)piperidine hydrochloride

• ChemBase ID: 20667
• Molecular Formular: C12H18ClNO
• Molecular Mass: 227.73042
• Monoisotopic Mass: 227.10769188
• SMILES: N1CC(COc2ccccc2)CCC1.Cl
• Canonical SMILES: C1CCC(CN1)COc1ccccc1.Cl
• InChI: InChI=1S/C12H17NO.ClH/c1-2-6-12(7-3-1)14-10-11-5-4-8-13-9-11;/h1-3,6-7,11,13H,4-5,8-10H2;1H
• InChIKey: DQNAJGWNSVFMAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(phenoxymethyl)piperidine hydrochloride
• IUPAC Traditional name: 3-(phenoxymethyl)piperidine hydrochloride
• Synonyms: 3-(Phenoxymethyl)piperidine hydrochloride

Database IDs

• CAS Number: 28569-09-7
• MDL Number: MFCD09879189
• PubChem SID: 160983974
• PubChem CID: 19763389

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.260397
• LogD (pH = 7.4): -0.6028098
• Log P: 1.9614903
• Molar Refractivity: 57.3968 cm^3
• Polarizability: 22.871304 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false