methyl 2-(4-hydroxy-1,2-oxazolidin-2-yl)-5-nitrobenzoate

• ChemBase ID: 51768
• Molecular Formular: C11H12N2O6
• Molecular Mass: 268.22278
• Monoisotopic Mass: 268.06953611
• SMILES: c1(c(N2OCC(C2)O)ccc([N+](=O)[O-])c1)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(ccc1N1OCC(C1)O)[N+](=O)[O-]
• InChI: InChI=1S/C11H12N2O6/c1-18-11(15)9-4-7(13(16)17)2-3-10(9)12-5-8(14)6-19-12/h2-4,8,14H,5-6H2,1H3
• InChIKey: LUNZNFOGWZKSDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(4-hydroxy-1,2-oxazolidin-2-yl)-5-nitrobenzoate
• IUPAC Traditional name: methyl 2-(4-hydroxy-1,2-oxazolidin-2-yl)-5-nitrobenzoate
• Synonyms: Methyl 2-[4-hydroxydihydro-2(3H)-isoxazolyl]-5-nitrobenzenecarboxylate; 4-Hydroxy-2-[2-(methoxycarbonyl)-4-nitrophenyl]isoxazolidine; Methyl 2-(4-hydroxyisoxazolidin-2-yl)-5-nitrobenzoate 95+%

Database IDs

• MDL Number: MFCD16622810
• PubChem SID: 162056531
• PubChem CID: 49757456

CALCULATED PROPERTIES

• Acid pKa: 13.932335
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.2246605
• LogD (pH = 7.4): 1.2246604
• Log P: 1.2246605
• Molar Refractivity: 74.6763 cm^3
• Polarizability: 24.063677 Å^3
• Polar Surface Area: 104.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127 - 129 °C; 127-129°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%