4-Nitro-5(2H)-isoxazolone Pyridinium Salt - CAS 145640-15-9
Catalog: |
BB056694 |
Product Name: |
4-Nitro-5(2H)-isoxazolone Pyridinium Salt |
CAS: |
145640-15-9 |
Synonyms: |
4-Nitro-5(2H)-isoxazolone Pyridinium Salt; 4-Nitro-2H-1,2-oxazol-5-one; pyridine; 4-Nitro-5(2H)-isoxazolonePyridiniumSalt |
IUPAC Name: | 4-nitro-2H-1,2-oxazol-5-onepyridine |
Description: | 4-Nitro-5(2H)-isoxazolone Pyridinium Salt can be used in the preparation of diazepines, pyridazines, and dimethyl(nitro)hexanenitrile derivatives. |
Molecular Weight: | 130.06 + 79.10 |
Molecular Formula: | C3H2N2O4·C5H5N |
Canonical SMILES: | C1=CC=NC=C1.C1=C(C(=O)ON1)[N+](=O)[O-] |
InChI: | InChI=1S/C5H5N.C3H2N2O4/c1-2-4-6-5-3-16-3-2(5(7)8)1-4-9-3/h1-5H1,4H |
InChI Key: | CBUGMUJYFOVCQX-UHFFFAOYSA-N |
References: | Hirao, S., et al. Tetrahedron Lett., 53, 82 (2012); Nishiwaki, N., et al. Heterocycles, 75, 675 (2008). |
GHS Hazard Statement: | H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] |
Precautionary Statement: | P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 |
Signal Word: | Warning |
Complexity: | 221 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 2 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 209.04365571 |
Formal Charge: | 0 |
Heavy Atom Count: | 15 |
Hydrogen Bond Acceptor Count: | 6 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 209.04365571 |
Rotatable Bond Count: | 0 |
Topological Polar Surface Area: | 97Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
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