4-(4-methyl-2-nitrophenoxy)piperidine hydrochloride

• ChemBase ID: 47293
• Molecular Formular: C12H17ClN2O3
• Molecular Mass: 272.72798
• Monoisotopic Mass: 272.09277009
• SMILES: [N+](=O)(c1c(OC2CCNCC2)ccc(c1)C)[O-].Cl
• Canonical SMILES: Cc1ccc(c(c1)[N+](=O)[O-])OC1CCNCC1.Cl
• InChI: InChI=1S/C12H16N2O3.ClH/c1-9-2-3-12(11(8-9)14(15)16)17-10-4-6-13-7-5-10;/h2-3,8,10,13H,4-7H2,1H3;1H
• InChIKey: OMIVAFWXDDBARW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methyl-2-nitrophenoxy)piperidine hydrochloride
• IUPAC Traditional name: 4-(4-methyl-2-nitrophenoxy)piperidine hydrochloride
• Synonyms: 4-(4-Methyl-2-nitrophenoxy)piperidine hydrochloride

Database IDs

• MDL Number: MFCD13561165
• PubChem SID: 162052056
• PubChem CID: 56831143

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2946603
• LogD (pH = 7.4): -0.4503408
• Log P: 1.9127383
• Molar Refractivity: 65.0435 cm^3
• Polarizability: 24.649256 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