4-(4-nitrophenoxy)piperidine

• ChemBase ID: 284267
• Molecular Formular: C11H14N2O3
• Molecular Mass: 222.24046
• Monoisotopic Mass: 222.10044232
• SMILES: [N+](=O)(c1ccc(OC2CCNCC2)cc1)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1)OC1CCNCC1
• InChI: InChI=1S/C11H14N2O3/c14-13(15)9-1-3-10(4-2-9)16-11-5-7-12-8-6-11/h1-4,11-12H,5-8H2
• InChIKey: JAHDECSRUJTQCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-nitrophenoxy)piperidine
• IUPAC Traditional name: 4-(4-nitrophenoxy)piperidine
• Synonyms: 4-(4-nitrophenoxy)piperidine; 4-(4-NITRO-PHENOXY)-PIPERIDINE

Database IDs

• CAS Number: 162402-39-3
• MDL Number: MFCD04115022
• PubChem SID: 180669798
• PubChem CID: 21918653

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: 58.9981 cm^3
• Polarizability: 22.886242 Å^3
• Polar Surface Area: 64.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 97 - 99°C
• Hydrophobicity(logP): 1.716

Product Information

• Purity: 95%; 98%