4-(2-bromophenoxymethyl)piperidine hydrochloride

• ChemBase ID: 20757
• Molecular Formular: C12H17BrClNO
• Molecular Mass: 306.62648
• Monoisotopic Mass: 305.01820385
• SMILES: N1CCC(COc2ccccc2Br)CC1.Cl
• Canonical SMILES: Brc1ccccc1OCC1CCNCC1.Cl
• InChI: InChI=1S/C12H16BrNO.ClH/c13-11-3-1-2-4-12(11)15-9-10-5-7-14-8-6-10;/h1-4,10,14H,5-9H2;1H
• InChIKey: QCCJUDSTJOYHPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-bromophenoxymethyl)piperidine hydrochloride
• IUPAC Traditional name: 4-(2-bromophenoxymethyl)piperidine hydrochloride
• Synonyms: 4-[(2-Bromophenoxy)methyl]piperidine hydrochloride

Database IDs

• MDL Number: MFCD09997061
• PubChem SID: 160984064
• PubChem CID: 46735630

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.54273474
• LogD (pH = 7.4): -0.08196397
• Log P: 2.6886861
• Molar Refractivity: 65.1184 cm^3
• Polarizability: 25.582632 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