4-(2-nitrophenoxymethyl)piperidine hydrochloride

• ChemBase ID: 47314
• Molecular Formular: C12H17ClN2O3
• Molecular Mass: 272.72798
• Monoisotopic Mass: 272.09277009
• SMILES: [N+](=O)(c1c(OCC2CCNCC2)cccc1)[O-].Cl
• Canonical SMILES: [O-][N+](=O)c1ccccc1OCC1CCNCC1.Cl
• InChI: InChI=1S/C12H16N2O3.ClH/c15-14(16)11-3-1-2-4-12(11)17-9-10-5-7-13-8-6-10;/h1-4,10,13H,5-9H2;1H
• InChIKey: CSAXJTOBAPQVEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 614730-50-6
• MDL Number: MFCD12407034
• PubChem SID: 162052077
• PubChem CID: 22248380

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3715032
• LogD (pH = 7.4): -0.9107324
• Log P: 1.8599176
• Molar Refractivity: 64.8203 cm^3
• Polarizability: 24.724874 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