4-(3-methoxy-4-nitrophenyl)-2,6-dimethylmorpholine

• ChemBase ID: 44550
• Molecular Formular: C13H18N2O4
• Molecular Mass: 266.29302
• Monoisotopic Mass: 266.12665707
• SMILES: c1cc(cc(c1[N+](=O)[O-])OC)N1CC(OC(C1)C)C
• Canonical SMILES: COc1cc(ccc1[N+](=O)[O-])N1CC(C)OC(C1)C
• InChI: InChI=1S/C13H18N2O4/c1-9-7-14(8-10(2)19-9)11-4-5-12(15(16)17)13(6-11)18-3/h4-6,9-10H,7-8H2,1-3H3
• InChIKey: UTCCRWZNURPJQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-methoxy-4-nitrophenyl)-2,6-dimethylmorpholine
• IUPAC Traditional name: 4-(3-methoxy-4-nitrophenyl)-2,6-dimethylmorpholine
• Synonyms: 5-(2,6-Dimethylmorpholino)-2-nitrophenylmethylether; 5-(2,6-dimethylmorpholino)-2-nitrophenyl methyl ether

Database IDs

• MDL Number: MFCD11841022
• PubChem SID: 162049313
• PubChem CID: 45588405

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.4782522
• LogD (pH = 7.4): 2.4782522
• Log P: 2.4782522
• Molar Refractivity: 72.1866 cm^3
• Polarizability: 26.906326 Å^3
• Polar Surface Area: 67.52 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 146 - 148 °C; 146-148°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%