Ethyl 3-nitrobenzoylacetate - CAS 52119-38-7
Catalog: |
BB027715 |
Product Name: |
Ethyl 3-nitrobenzoylacetate |
CAS: |
52119-38-7 |
Synonyms: |
ethyl 3-(3-nitrophenyl)-3-oxopropanoate |
IUPAC Name: | ethyl 3-(3-nitrophenyl)-3-oxopropanoate |
Description: | Ethyl 3-nitrobenzoylacetate (CAS# 52119-38-7) is used in the preparation of Dithiolethiones and identification of potential neuroprotective Agents. |
Molecular Weight: | 237.21 |
Molecular Formula: | C11H11NO5 |
Canonical SMILES: | CCOC(=O)CC(=O)C1=CC(=CC=C1)[N+](=O)[O-] |
InChI: | InChI=1S/C11H11NO5/c1-2-17-11(14)7-10(13)8-4-3-5-9(6-8)12(15)16/h3-6H,2,7H2,1H3 |
InChI Key: | DSOJMGUVLXTQSE-UHFFFAOYSA-N |
Boiling Point: | 314.4 °C at 760 mmHg |
Melting Point: | 75-77 °C |
Purity: | 95 % |
Density: | 1.276 g/cm3 |
Appearance: | Tan solid |
MDL: | MFCD00126483 |
LogP: | 2.25390 |
Publication Number | Title | Priority Date |
AU-2015274781-A1 | Metabotropic glutamate receptor negative allosteric modulators (NAMs) and uses thereof | 20140610 |
AU-2015274781-B2 | Metabotropic glutamate receptor negative allosteric modulators (NAMs) and uses thereof | 20140610 |
AU-2015274781-C1 | Metabotropic glutamate receptor negative allosteric modulators (NAMs) and uses thereof | 20140610 |
EP-3154954-A1 | Metabotropic glutamate receptor negative allosteric modulators (nams) and uses thereof | 20140610 |
JP-2017522277-A | Negative allosteric modulator (NAMS) of metabotropic glutamate receptors and use thereof | 20140610 |
Complexity: | 310 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 237.06372245 |
Formal Charge: | 0 |
Heavy Atom Count: | 17 |
Hydrogen Bond Acceptor Count: | 5 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 237.06372245 |
Rotatable Bond Count: | 5 |
Topological Polar Surface Area: | 89.2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.7 |
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