3-(2,4-dibromophenoxymethyl)piperidine hydrochloride

• ChemBase ID: 47168
• Molecular Formular: C12H16Br2ClNO
• Molecular Mass: 385.52254
• Monoisotopic Mass: 382.92871582
• SMILES: c1(cc(ccc1OCC1CNCCC1)Br)Br.Cl
• Canonical SMILES: Brc1ccc(c(c1)Br)OCC1CCCNC1.Cl
• InChI: InChI=1S/C12H15Br2NO.ClH/c13-10-3-4-12(11(14)6-10)16-8-9-2-1-5-15-7-9;/h3-4,6,9,15H,1-2,5,7-8H2;1H
• InChIKey: BXBOXSFLOUFGGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,4-dibromophenoxymethyl)piperidine hydrochloride
• IUPAC Traditional name: 3-(2,4-dibromophenoxymethyl)piperidine hydrochloride
• Synonyms: 3-[(2,4-Dibromophenoxy)methyl]piperidine hydrochloride

Database IDs

• MDL Number: MFCD13561049
• PubChem SID: 162051931
• PubChem CID: 56831044

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.27710828
• LogD (pH = 7.4): 0.9346957
• Log P: 3.4989955
• Molar Refractivity: 72.6424 cm^3
• Polarizability: 28.533068 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