4-phenoxypiperidine hydrochloride

• ChemBase ID: 76145
• Molecular Formular: C11H16ClNO
• Molecular Mass: 213.70384
• Monoisotopic Mass: 213.09204182
• SMILES: N1CCC(Oc2ccccc2)CC1.Cl
• Canonical SMILES: N1CCC(CC1)Oc1ccccc1.Cl
• InChI: InChI=1S/C11H15NO.ClH/c1-2-4-10(5-3-1)13-11-6-8-12-9-7-11;/h1-5,11-12H,6-9H2;1H
• InChIKey: IRLPFTXZECHTDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenoxypiperidine hydrochloride
• IUPAC Traditional name: 4-phenoxypiperidine hydrochloride
• Synonyms: 4-Phenoxypiperidine hydrochloride

Database IDs

• CAS Number: 3413-27-2
• MDL Number: MFCD02684106
• PubChem SID: 162041060
• PubChem CID: 17749786

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.748066
• LogD (pH = 7.4): -0.9037474
• Log P: 1.4593327
• Molar Refractivity: 52.6776 cm^3
• Polarizability: 21.02525 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 181 - 183°C
• Hydrophobicity(logP): 1.673

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%; 98%