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

• ChemBase ID: 47066
• Molecular Formular: C11H14BrClN2O3
• Molecular Mass: 337.59746
• Monoisotopic Mass: 335.987632
• SMILES: c1([N+](=O)[O-])c(OC2CNCCC2)ccc(c1)Br.Cl
• Canonical SMILES: Brc1ccc(c(c1)[N+](=O)[O-])OC1CCCNC1.Cl
• InChI: InChI=1S/C11H13BrN2O3.ClH/c12-8-3-4-11(10(6-8)14(15)16)17-9-2-1-5-13-7-9;/h3-4,6,9,13H,1-2,5,7H2;1H
• InChIKey: WZRKKONNTWXWAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13560951
• PubChem SID: 162051829
• PubChem CID: 53409300

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5215756
• LogD (pH = 7.4): 0.68891865
• Log P: 2.6254725
• Molar Refractivity: 67.4043 cm^3
• Polarizability: 25.788656 Å^3
• Polar Surface Area: 67.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false