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127925-01-3 | 3-Isoxazolol
CAS No: 127925-01-3 Catalog No: AG000XKB MDL No:
Product Description
Catalog Number:
AG000XKB
Chemical Name:
3-Isoxazolol
CAS Number:
127925-01-3
Molecular Formula:
C3H3NO2
Molecular Weight:
85.0614
IUPAC Name:
1,2-oxazol-3-one
InChI:
InChI=1S/C3H3NO2/c5-3-1-2-6-4-3/h1-2H,(H,4,5)
InChI Key:
FUOSTELFLYZQCW-UHFFFAOYSA-N
SMILES:
Oc1ccon1
Properties
Complexity:
97
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
85.016g/mol
Formal Charge:
0
Heavy Atom Count:
6
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
85.062g/mol
Monoisotopic Mass:
85.016g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
38.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.3
Literature
| Title | Journal |
|---|---|
| 3,5-dimethylisoxazoles act as acetyl-lysine-mimetic bromodomain ligands. | Journal of medicinal chemistry 20111013 |
| Isoxazol-5(4H)one derivatives as PTP1B inhibitors showing an anti-obesity effect. | Chemistry, an Asian journal 20110801 |
| Click-generated triazole ureas as ultrapotent in vivo-active serine hydrolase inhibitors. | Nature chemical biology 20110701 |
| 4-(2-Hydroxy-benzyl-idene)-3-methyl-isoxazol-5(4H)-one. | Acta crystallographica. Section E, Structure reports online 20091201 |
| (Z)-4-[4-(Dimethyl-amino)benzyl-idene]-3-methyl-isoxazol-5(4H)-one. | Acta crystallographica. Section E, Structure reports online 20091201 |
| Transport of amino acids and GABA analogues via the human proton-coupled amino acid transporter, hPAT1: characterization of conditions for affinity and transport experiments in Caco-2 cells. | European journal of pharmaceutical sciences : official journal of the European Federation for Pharmaceutical Sciences 20080902 |
| Synthesis of GABAA receptor agonists and evaluation of their alpha-subunit selectivity and orientation in the GABA binding site. | Journal of medicinal chemistry 20080814 |
| Isoxazolone based inhibitors of p38 MAP kinases. | Journal of medicinal chemistry 20080424 |
| 4-(4-Fluoro-phen-yl)-2-methyl-3-(1-oxy-4-pyridyl)isoxazol-5(2H)-one. | Acta crystallographica. Section E, Structure reports online 20080201 |
| Quantitative high-throughput screen identifies inhibitors of the Schistosoma mansoni redox cascade. | PLoS neglected tropical diseases 20080101 |
| 4-[4-(4-Fluoro-phen-yl)-2-methyl-5-oxo-2,5-dihydro-isoxazol-3-yl]-1-methyl-pyridinium iodide-4-[3-(4-fluoro-phen-yl)-2-methyl-5-oxo-2,5-dihydro-isoxazol-4-yl]-1-methyl-pyridinium iodide (0.6/0.4). | Acta crystallographica. Section E, Structure reports online 20080101 |
| Polymorph formation studied by 3D nucleation simulations. Application to a yellow isoxazolone dye, paracetamol, and L-glutamic acid. | The journal of physical chemistry. B 20070222 |
| An easy synthesis of 5-functionally substituted ethyl 4-amino-1-aryl- pyrazolo-3-carboxylates: interesting precursors to sildenafil analogues. | Beilstein journal of organic chemistry 20070101 |
| Investigation of the UV/visible absorption spectra of merocyanine dyes using time-dependent density functional theory. | The journal of physical chemistry. A 20061207 |
| Replacement of the metabolically labile methyl esters in the alkenyldiarylmethane series of non-nucleoside reverse transcriptase inhibitors with isoxazolone, isoxazole, oxazolone, or cyano substituents. | Journal of medicinal chemistry 20060824 |
| The development of new isoxazolone based inhibitors of tumor necrosis factor-alpha (TNF-alpha) production. | Bioorganic & medicinal chemistry letters 20050502 |
| Experimental and computational growth morphology of two polymorphs of a yellow isoxazolone dye. | Langmuir : the ACS journal of surfaces and colloids 20050426 |
| Potent 4-aryl- or 4-arylalkyl-substituted 3-isoxazolol GABA(A) antagonists: synthesis, pharmacology, and molecular modeling. | Journal of medicinal chemistry 20050127 |
| Stereoselectivity and regioselectivity in nucleophilic ring opening in derivatives of 3-phenylisoxazolo[2,3-a]pyrimidine. Unpredicted dimerization and ring transformation. Syntheses of derivatives of pyrimidinylmethylamine, pyrimidinylmethylamino acid amides, and alpha-amino-2-pyrimidinylacetamides. | The Journal of organic chemistry 20040723 |
| Design and synthesis of a new series of 4-alkylated 3-isoxazolol GABA A antagonists. | European journal of medicinal chemistry 20030401 |
| GluR2 ligand-binding core complexes: importance of the isoxazolol moiety and 5-substituent for the binding mode of AMPA-type agonists. | FEBS letters 20021106 |
| Activity of novel 4-PIOL analogues at human alpha 1 beta 2 gamma 2S GABA(A) receptors--correlation with hydrophobicity. | European journal of pharmacology 20020913 |
| Novel class of potent 4-arylalkyl substituted 3-isoxazolol GABA(A) antagonists: synthesis, pharmacology, and molecular modeling. | Journal of medicinal chemistry 20020606 |
| Novel non-steroidal/non-anilide type androgen antagonists with an isoxazolone moiety. | Bioorganic & medicinal chemistry 20020501 |
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