Oxazolone - CAS 15646-46-5
Catalog: |
BB011228 |
Product Name: |
Oxazolone |
CAS: |
15646-46-5 |
Synonyms: |
4-Ethoxymethylene-2-phenyl-2-oxazolin-5-one; 5(4H)-Oxazolone, 4-(ethoxymethylene)-2-phenyl-; 2-Oxazolin-5-one, 4-(ethoxymethylene)-2-phenyl-; 4-(Ethoxymethylene)-2-phenyl-5(4H)-oxazolone; 2-Phenyl-1-4-heteromethylene-5-oxazolone; 2-Phenyl-4-(ethoxymethylene)-2-oxazolinone; 2-Phenyl-4-(ethoxymethylene)oxazolone; 2-Phenyl-4-ethoxymethylene-5-oxazolone; 4-Ethoxymethylene-2-phenyl oxazolone; 4-Ethoxymethylene-2-phenyl-5-oxazolone; Oxazolone (allergen); Oxazolone (sensitizing agent) |
Application: |
Adjuvants, Immunologic |
IUPAC Name: | 4-(ethoxymethylidene)-2-phenyl-1,3-oxazol-5-one |
Description: | Oxazolone, a sensitizer, is used as a haptenizing agent. Oxazolone induces an inflammatory response in adult zebrafish intestinal tissue and this can be used as a model for gene expression studies of two inflammatory bowel diseases, Crohn's disease and ulcerative colitis. |
Molecular Weight: | 217.22 |
Molecular Formula: | C12H11NO3 |
Canonical SMILES: | CCOC=C1C(=O)OC(=N1)C2=CC=CC=C2 |
InChI: | InChI=1S/C12H11NO3/c1-2-15-8-10-12(14)16-11(13-10)9-6-4-3-5-7-9/h3-8H,2H2,1H3 |
InChI Key: | SJHPCNCNNSSLPL-UHFFFAOYSA-N |
Boiling Point: | 308.8±52.0°C at 760 mmHg |
Melting Point: | 94-96°C |
Purity: | ≥95% |
Density: | 1.18±0.1 g/cm3 |
Solubility: | Soluble in Methanol (50 mg/ml), Water (Partly) |
Appearance: | White powder |
Storage: | Store at 2-8°C |
MDL: | MFCD00003204 |
LogP: | 1.30350 |
GHS Hazard Statement: | H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin] |
Precautionary Statement: | P261, P272, P280, P302+P352, P321, P333+P313, P363, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
CN-113304133-A | Application of kaurane compounds in preparation of medicines for preventing and treating inflammatory bowel diseases | 20210627 |
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CN-214200806-U | Sampling detection device for paclobutrazol chlorination reaction | 20210108 |
CN-112293347-A | Modeling method of chronic contact dermatitis mouse model | 20201221 |
PMID | Publication Date | Title | Journal |
32161949 | 20200916 | Development of Gut-Selective Pan-Janus Kinase Inhibitor TD-1473 for Ulcerative Colitis: A Translational Medicine Programme | Journal of Crohn's & colitis |
29258854 | 20180325 | Ameliorative effects of Juniperus rigida fruit on oxazolone- and 2,4-dinitrochlorobenzene-induced atopic dermatitis in mice | Journal of ethnopharmacology |
28826779 | 20171005 | Gene expression profiles in auricle skin as a possible additional endpoint for determination of sensitizers: A multi-endpoint evaluation of the local lymph node assay | Toxicology letters |
25593320 | 20150306 | Targeting interleukin-2-inducible T-cell kinase (ITK) and resting lymphocyte kinase (RLK) using a novel covalent inhibitor PRN694 | The Journal of biological chemistry |
25730866 | 20150303 | In vitro reconstitution of indolmycin biosynthesis reveals the molecular basis of oxazolinone assembly | Proceedings of the National Academy of Sciences of the United States of America |
Complexity: | 327 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 217.07389321 |
Formal Charge: | 0 |
Heavy Atom Count: | 16 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 217.07389321 |
Rotatable Bond Count: | 3 |
Topological Polar Surface Area: | 47.9 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 1 |
XLogP3: | 2.1 |
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Oxazolines/Oxazolidines
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