4-(4-nitrophenoxy)piperidine hydrochloride

• ChemBase ID: 44412
• Molecular Formular: C11H15ClN2O3
• Molecular Mass: 258.7014
• Monoisotopic Mass: 258.07712003
• SMILES: c1c(ccc(c1)OC1CCNCC1)[N+](=O)[O-].Cl
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1)OC1CCNCC1.Cl
• InChI: InChI=1S/C11H14N2O3.ClH/c14-13(15)9-1-3-10(4-2-9)16-11-5-7-12-8-6-11;/h1-4,11-12H,5-8H2;1H
• InChIKey: VIAOUXPCADEEEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 148505-45-7
• MDL Number: MFCD06658495
• PubChem SID: 162049175
• PubChem CID: 22591401

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8080817
• LogD (pH = 7.4): -0.9637632
• Log P: 1.3993169
• Molar Refractivity: 60.0023 cm^3
• Polarizability: 22.886242 Å^3
• Polar Surface Area: 67.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 228 - 229 °C; 228-229°C
• Hydrophobicity(logP): 1.716

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%