4-(4-nitrophenyl)piperidine hydrochloride

• ChemBase ID: 804702
• Molecular Formular: C11H15ClN2O2
• Molecular Mass: 242.702
• Monoisotopic Mass: 242.08220541
• SMILES: Cl.C1(CCNCC1)c1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1)C1CCNCC1.Cl
• InChI: InChI=1S/C11H14N2O2.ClH/c14-13(15)11-3-1-9(2-4-11)10-5-7-12-8-6-10;/h1-4,10,12H,5-8H2;1H
• InChIKey: BGXQRDRUCGIGKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-nitrophenyl)piperidine hydrochloride
• IUPAC Traditional name: 4-(4-nitrophenyl)piperidine hydrochloride
• Synonyms: 4-(4-NITRO-PHENYL)-PIPERIDINE HYDROCHLORIDE

Database IDs

• CAS Number: 883194-93-2

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2007592
• LogD (pH = 7.4): -0.4991791
• Log P: 2.0182948
• Molar Refractivity: 57.7995 cm^3
• Polarizability: 22.112404 Å^3
• Polar Surface Area: 55.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%