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

• ChemBase ID: 42687
• Molecular Formular: C12H14N2O5
• Molecular Mass: 266.24996
• Monoisotopic Mass: 266.09027156
• SMILES: c1(c(N2CCOCC2)ccc(c1)[N+](=O)[O-])C(=O)OC
• Canonical SMILES: COC(=O)c1cc(ccc1N1CCOCC1)[N+](=O)[O-]
• InChI: InChI=1S/C12H14N2O5/c1-18-12(15)10-8-9(14(16)17)2-3-11(10)13-4-6-19-7-5-13/h2-3,8H,4-7H2,1H3
• InChIKey: QVXVAXLVFPLUDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 83909-55-1
• MDL Number: MFCD00277668
• PubChem SID: 162047450
• PubChem CID: 2741036

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: 25.19879 Å^3
• Polar Surface Area: 84.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113 - 116 °C; 113-116°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%