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

• ChemBase ID: 47068
• Molecular Formular: C12H16BrClN2O3
• Molecular Mass: 351.62404
• Monoisotopic Mass: 350.00328206
• SMILES: [N+](=O)(c1cc(ccc1OCC1CNCCC1)Br)[O-].Cl
• Canonical SMILES: Brc1ccc(c(c1)[N+](=O)[O-])OCC1CCCNC1.Cl
• InChI: InChI=1S/C12H15BrN2O3.ClH/c13-10-3-4-12(11(6-10)15(16)17)18-8-9-2-1-5-14-7-9;/h3-4,6,9,14H,1-2,5,7-8H2;1H
• InChIKey: DXNUPYMSLPLEFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-bromo-2-nitrophenoxymethyl)piperidine hydrochloride
• IUPAC Traditional name: 3-(4-bromo-2-nitrophenoxymethyl)piperidine hydrochloride
• Synonyms: 3-[(4-Bromo-2-nitrophenoxy)methyl]piperidine hydrochloride

Database IDs

• MDL Number: MFCD13560953
• PubChem SID: 162051831
• PubChem CID: 56830952

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5516602
• LogD (pH = 7.4): 0.10592748
• Log P: 2.670227
• Molar Refractivity: 72.3443 cm^3
• Polarizability: 27.600124 Å^3
• Polar Surface Area: 67.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false