methyl 3-(morpholin-4-yl)-4-nitrobenzoate

• ChemBase ID: 54659
• Molecular Formular: C12H14N2O5
• Molecular Mass: 266.24996
• Monoisotopic Mass: 266.09027156
• SMILES: c1([N+](=O)[O-])c(N2CCOCC2)cc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(c(c1)N1CCOCC1)[N+](=O)[O-]
• InChI: InChI=1S/C12H14N2O5/c1-18-12(15)9-2-3-10(14(16)17)11(8-9)13-4-6-19-7-5-13/h2-3,8H,4-7H2,1H3
• InChIKey: CVSCKLCYFWYQTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(morpholin-4-yl)-4-nitrobenzoate
• IUPAC Traditional name: methyl 3-(morpholin-4-yl)-4-nitrobenzoate
• Synonyms: Methyl 3-(morpholin-4-yl)-4-nitrobenzoate

Database IDs

• MDL Number: MFCD17780001
• PubChem SID: 162059422
• PubChem CID: 53396404

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: 25.20064 Å^3
• Polar Surface Area: 84.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90 - 91 °C; 90-91°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%