5-(morpholin-4-yl)-2-nitrobenzamide

• ChemBase ID: 40870
• Molecular Formular: C11H13N3O4
• Molecular Mass: 251.23862
• Monoisotopic Mass: 251.09060591
• SMILES: c1(c(ccc(c1)N1CCOCC1)[N+](=O)[O-])C(=O)N
• Canonical SMILES: NC(=O)c1cc(ccc1[N+](=O)[O-])N1CCOCC1
• InChI: InChI=1S/C11H13N3O4/c12-11(15)9-7-8(1-2-10(9)14(16)17)13-3-5-18-6-4-13/h1-2,7H,3-6H2,(H2,12,15)
• InChIKey: GRAJYPRJHNYASS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(morpholin-4-yl)-2-nitrobenzamide
• IUPAC Traditional name: 5-(morpholin-4-yl)-2-nitrobenzamide
• Synonyms: 5-Morpholino-2-nitrobenzenecarboxamide

Database IDs

• CAS Number: 404009-38-7
• MDL Number: MFCD03791194
• PubChem SID: 162045633
• PubChem CID: 2763691

CALCULATED PROPERTIES

• Acid pKa: 12.28301
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.6534138
• LogD (pH = 7.4): 0.6534188
• Log P: 0.6534137
• Molar Refractivity: 65.9642 cm^3
• Polarizability: 23.616592 Å^3
• Polar Surface Area: 101.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 280 - 282 °C; 280-282°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%