3-[(6-bromonaphthalen-2-yl)oxy]piperidine hydrochloride

• ChemBase ID: 20901
• Molecular Formular: C15H17BrClNO
• Molecular Mass: 342.65858
• Monoisotopic Mass: 341.01820385
• SMILES: c12c(cc(cc2)Br)ccc(c1)OC1CNCCC1.Cl
• Canonical SMILES: Brc1ccc2c(c1)ccc(c2)OC1CCCNC1.Cl
• InChI: InChI=1S/C15H16BrNO.ClH/c16-13-5-3-12-9-14(6-4-11(12)8-13)18-15-2-1-7-17-10-15;/h3-6,8-9,15,17H,1-2,7,10H2;1H
• InChIKey: FANJSDWQDAUKDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(6-bromonaphthalen-2-yl)oxy]piperidine hydrochloride
• IUPAC Traditional name: 3-[(6-bromonaphthalen-2-yl)oxy]piperidine hydrochloride
• Synonyms: 3-[(6-Bromo-2-naphthyl)oxy]piperidine hydrochloride

Database IDs

• MDL Number: MFCD12026503
• PubChem SID: 160984208
• PubChem CID: 46735667

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.50798744
• LogD (pH = 7.4): 1.6331602
• Log P: 3.6749651
• Molar Refractivity: 76.5298 cm^3
• Polarizability: 31.16156 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false