3-(4-nitrophenoxy)piperidine hydrochloride

• ChemBase ID: 47297
• Molecular Formular: C11H15ClN2O3
• Molecular Mass: 258.7014
• Monoisotopic Mass: 258.07712003
• SMILES: [N+](=O)(c1ccc(OC2CNCCC2)cc1)[O-].Cl
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1)OC1CCCNC1.Cl
• InChI: InChI=1S/C11H14N2O3.ClH/c14-13(15)9-3-5-10(6-4-9)16-11-2-1-7-12-8-11;/h3-6,11-12H,1-2,7-8H2;1H
• InChIKey: VCKCQDDUQIHKEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-nitrophenoxy)piperidine hydrochloride
• IUPAC Traditional name: 3-(4-nitrophenoxy)piperidine hydrochloride
• Synonyms: 3-(4-Nitrophenoxy)piperidine hydrochloride

Database IDs

• MDL Number: MFCD06658494
• PubChem SID: 162052060
• PubChem CID: 53407714

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3035388
• LogD (pH = 7.4): -0.14717865
• Log P: 1.8567199
• Molar Refractivity: 59.7815 cm^3
• Polarizability: 22.886189 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