Isoxazole-3-carboxylic Acid - CAS 3209-71-0
Catalog: |
BB021167 |
Product Name: |
Isoxazole-3-carboxylic Acid |
CAS: |
3209-71-0 |
Synonyms: |
3-isoxazolecarboxylic acid; 1,2-oxazole-3-carboxylic acid |
IUPAC Name: | 1,2-oxazole-3-carboxylic acid |
Description: | Isoxazole-3-carboxylic Acid (CAS# 3209-71-0) is a useful research chemical. |
Molecular Weight: | 113.07 |
Molecular Formula: | C4H3NO3 |
Canonical SMILES: | C1=CON=C1C(=O)O |
InChI: | InChI=1S/C4H3NO3/c6-4(7)3-1-2-8-5-3/h1-2H,(H,6,7) |
InChI Key: | UXYRXGFUANQKTA-UHFFFAOYSA-N |
Boiling Point: | 321.2 ℃ at 760 mmHg |
Density: | 1.449 g/cm3 |
LogP: | 0.37280 |
GHS Hazard Statement: | H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] |
Precautionary Statement: | P264, P270, P301+P312, P330, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
EP-2949653-A1 | Isoxazole derivatives as leukotriene biosynthesis inhibitors | 20140527 |
WO-2015173656-A1 | Carboxamide derivatives | 20140514 |
WO-2015173659-A2 | Carboxamide derivatives | 20140514 |
WO-2015172196-A1 | Heterocyclic compounds and use of same | 20140513 |
WO-2015028095-A1 | Branimycin derivatives and their use for the treatment of bacterial infectious diseases | 20130902 |
PMID | Publication Date | Title | Journal |
21671403 | 20110801 | Oxime-based click chemistry in the development of 3-isoxazolecarboxylic acid containing inhibitors of Yersinia pestis protein tyrosine phosphatase, YopH | ChemMedChem |
20386843 | 20100507 | An unnatural amino acid that mimics phosphotyrosine | Chemical communications (Cambridge, England) |
19618940 | 20090821 | Theoretical investigations of the photochemical isomerizations of indoxazene and isoxazole | The Journal of organic chemistry |
19456169 | 20090703 | Application of the Ugi reaction for the one-pot synthesis of uracil polyoxin C analogues | The Journal of organic chemistry |
15482920 | 20041115 | Isoxazole carboxylic acids as protein tyrosine phosphatase 1B (PTP1B) inhibitors | Bioorganic & medicinal chemistry letters |
Complexity: | 104 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 113.011292958 |
Formal Charge: | 0 |
Heavy Atom Count: | 8 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 113.011292958 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 63.3 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 0.2 |
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