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

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Computed Properties

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 °C at 760 mmHg
Density:	1.449 g/cm³
LogP:	0.37280

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

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P264, P270, P301+P312, P330, and P501
Signal Word:	Warning

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