5-Hydroxy-3-methylisoxazole - CAS 45469-93-0

Catalog:	BB025878
Product Name:	5-Hydroxy-3-methylisoxazole
CAS:	45469-93-0
Synonyms:	3-methyl-2H-isoxazol-5-one; 3-methyl-2H-1,2-oxazol-5-one

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Computed Properties

IUPAC Name:	3-methyl-2H-1,2-oxazol-5-one
Description:	5-Hydroxy-3-methylisoxazole (CAS# 45469-93-0 ) is a useful research chemical.
Molecular Weight:	99.09
Molecular Formula:	C4H5NO2
Canonical SMILES:	CC1=CC(=O)ON1
InChI:	InChI=1S/C4H5NO2/c1-3-2-4(6)7-5-3/h2,5H,1H3
InChI Key:	BMPXDMCZKAPJDC-UHFFFAOYSA-N
LogP:	0.68860

Publication Number	Title	Priority Date
WO-2019046679-A1	METHOD FOR RELEASING BLOCKED ISOCYANATE AND METHOD FOR MANUFACTURING POLYURETHANE	20170831
US-2020239623-A1	Method for deblocking a blocked isocyanate and method of making a polyurethane	20170831
CN-106478460-B	A kind of synthetic method of chirality N-Boc-3- amino -4- aryl-butyric acid	20160928
WO-2018005591-A1	Biarylmethyl heterocycles	20160629
WO-2014081752-A1	S1p and/or atx modulating agents	20121120

PMID	Publication Date	Title	Journal
21361313	20110401	Synthesis of N-confused porphyrin derivatives with a substituted 3-C position	The Journal of organic chemistry

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	128
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	99.032028402
Formal Charge:	0
Heavy Atom Count:	7
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	99.032028402
Rotatable Bond Count:	0
Topological Polar Surface Area:	38.3 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.7