3-(2-bromo-4-methoxyphenoxy)piperidine hydrochloride

• ChemBase ID: 46851
• Molecular Formular: C12H17BrClNO2
• Molecular Mass: 322.62588
• Monoisotopic Mass: 321.01311847
• SMILES: c1(c(cc(cc1)OC)Br)OC1CNCCC1.Cl
• Canonical SMILES: COc1ccc(c(c1)Br)OC1CCCNC1.Cl
• InChI: InChI=1S/C12H16BrNO2.ClH/c1-15-9-4-5-12(11(13)7-9)16-10-3-2-6-14-8-10;/h4-5,7,10,14H,2-3,6,8H2,1H3;1H
• InChIKey: JCEWZDYZBOEJNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-bromo-4-methoxyphenoxy)piperidine hydrochloride
• IUPAC Traditional name: 3-(2-bromo-4-methoxyphenoxy)piperidine hydrochloride
• Synonyms: 3-(2-Bromo-4-methoxyphenoxy)piperidine hydrochloride

Database IDs

• MDL Number: MFCD13560738
• PubChem SID: 162051614
• PubChem CID: 56830632

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6371927
• LogD (pH = 7.4): 0.49740586
• Log P: 2.527817
• Molar Refractivity: 66.5428 cm^3
• Polarizability: 26.310125 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false