4-[6-(morpholin-4-yl)-5-nitropyridin-2-yl]morpholine

• ChemBase ID: 74042
• Molecular Formular: C13H18N4O4
• Molecular Mass: 294.30642
• Monoisotopic Mass: 294.13280508
• SMILES: n1c(c(ccc1N1CCOCC1)[N+](=O)[O-])N1CCOCC1
• Canonical SMILES: [O-][N+](=O)c1ccc(nc1N1CCOCC1)N1CCOCC1
• InChI: InChI=1S/C13H18N4O4/c18-17(19)11-1-2-12(15-3-7-20-8-4-15)14-13(11)16-5-9-21-10-6-16/h1-2H,3-10H2
• InChIKey: FVCHFWZZEKJNOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[6-(morpholin-4-yl)-5-nitropyridin-2-yl]morpholine
• IUPAC Traditional name: 4-[6-(morpholin-4-yl)-5-nitropyridin-2-yl]morpholine
• Synonyms: 2,6-Di(morpholin-4-yl)-3-nitropyridine

Database IDs

• MDL Number: MFCD00817033
• PubChem SID: 162038961
• PubChem CID: 2736311

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 1.6544982
• LogD (pH = 7.4): 1.6634442
• Log P: 1.6635594
• Molar Refractivity: 78.859 cm^3
• Polarizability: 28.351313 Å^3
• Polar Surface Area: 83.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126-128°C

Safety Information

• Storage Warning: Irritant