methyl 5-(morpholin-4-yl)-2-nitrobenzoate

• ChemBase ID: 44746
• Molecular Formular: C12H14N2O5
• Molecular Mass: 266.24996
• Monoisotopic Mass: 266.09027156
• SMILES: C1COCCN1c1ccc(c(c1)C(=O)OC)[N+](=O)[O-]
• Canonical SMILES: COC(=O)c1cc(ccc1[N+](=O)[O-])N1CCOCC1
• InChI: InChI=1S/C12H14N2O5/c1-18-12(15)10-8-9(2-3-11(10)14(16)17)13-4-6-19-7-5-13/h2-3,8H,4-7H2,1H3
• InChIKey: YQDJPZPKFJXQMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-(morpholin-4-yl)-2-nitrobenzoate
• IUPAC Traditional name: methyl 5-(morpholin-4-yl)-2-nitrobenzoate
• Synonyms: Methyl 5-morpholino-2-nitrobenzenecarboxylate

Database IDs

• CAS Number: 134050-75-2
• MDL Number: MFCD11841050
• PubChem SID: 162049509
• PubChem CID: 14983554

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.8062503
• LogD (pH = 7.4): 1.8062503
• Log P: 1.8062503
• Molar Refractivity: 68.9111 cm^3
• Polarizability: 25.201342 Å^3
• Polar Surface Area: 84.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131 °C; 129-131°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%