4-(4-nitrophenyl)oxan-4-amine

• ChemBase ID: 800595
• Molecular Formular: C11H14N2O3
• Molecular Mass: 222.24046
• Monoisotopic Mass: 222.10044232
• SMILES: O1CCC(CC1)(N)c1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: NC1(CCOCC1)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C11H14N2O3/c12-11(5-7-16-8-6-11)9-1-3-10(4-2-9)13(14)15/h1-4H,5-8,12H2
• InChIKey: UBPZPTHVZOVIGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-nitrophenyl)oxan-4-amine
• IUPAC Traditional name: 4-(4-nitrophenyl)oxan-4-amine
• Synonyms: 4-(4-NITROPHENYL)TETRAHYDRO-2H-PYRAN-4-AMINE

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.076249
• LogD (pH = 7.4): -1.2507118
• Log P: 0.92395324
• Molar Refractivity: 59.217 cm^3
• Polarizability: 22.897474 Å^3
• Polar Surface Area: 78.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%