hydrogen 4-(4-nitrophenyl)piperidine sulfate

• ChemBase ID: 812727
• Molecular Formular: C11H14N2O6S--
• Molecular Mass: 302.30366
• Monoisotopic Mass: 302.05725718
• SMILES: S(=O)(=O)([O-])[O-].C1(CCNCC1)c1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: [O-]S(=O)(=O)[O-].[O-][N+](=O)c1ccc(cc1)C1CCNCC1
• InChI: InChI=1S/C11H14N2O2.H2O4S/c14-13(15)11-3-1-9(2-4-11)10-5-7-12-8-6-10;1-5(2,3)4/h1-4,10,12H,5-8H2;(H2,1,2,3,4)/p-2
• InChIKey: PKSYUXKSHPDVJW-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: hydrogen 4-(4-nitrophenyl)piperidine sulfate
• IUPAC Traditional name: hydrogen 4-(4-nitrophenyl)piperidine sulfate
• Synonyms: 4-(4-NITROPHENYL)PIPERIDINE HYDROGEN SULFATE

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%