Isoxazole - CAS 288-14-2

Catalog:	BB019963
Product Name:	Isoxazole
CAS:	288-14-2
Synonyms:	1,2-oxazole
Application:	4-chloro-6-(4-(trifluoromethyl)piperidin-1-yl)pyrimidine (cas# 1491288-14-2) is a useful research chemical.

Technical Data

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Computed Properties

IUPAC Name:	1,2-oxazole
Description:	Isoxazole can act as an acetylcholinesterase (AChE) inhibitor.
Molecular Weight:	69.06
Molecular Formula:	C3H3NO
Canonical SMILES:	C1=CON=C1
InChI:	InChI=1S/C3H3NO/c1-2-4-5-3-1/h1-3H
InChI Key:	CTAPFRYPJLPFDF-UHFFFAOYSA-N
Boiling Point:	95 °C
Purity:	> 98 %
Density:	1.078 g/cm³
Appearance:	Clear light brown liquid
MDL:	MFCD00003149
LogP:	0.67460
Vapor Pressure:	45.5 [mmHg]

Publication Number	Title	Priority Date
WO-2021198332-A1	Condensation product for use in a method for the treatment of covid-19	20200401
WO-2020263703-A1	Enhancement of nucleic acid polymerization by aromatic compounds	20190626
CN-109456302-A	The preparation method of impurity in a kind of Metalaxyl-M	20181220
WO-2020105660-A1	Novel imidazole derivative	20181121
KR-20210093884-A	Novel imidazole derivatives	20181121

PMID	Publication Date	Title	Journal
33016515	20201201	Successful treatment of Ophionyssus natricis with afoxolaner in two Burmese pythons (Python molurus bivittatus)	Veterinary dermatology
32941854	20201101	Asenapine and iloperidone decrease the expression of major cytochrome P450 enzymes CYP1A2 and CYP3A4 in human hepatocytes. A significance for drug-drug interactions during combined therapy	Toxicology and applied pharmacology
32109490	20200601	Discovery of ATR kinase inhibitor berzosertib (VX-970, M6620): Clinical candidate for cancer therapy	Pharmacology & therapeutics
31940200	20200423	Nidufexor (LMB763), a Novel FXR Modulator for the Treatment of Nonalcoholic Steatohepatitis	Journal of medicinal chemistry
32203695	20200401	Use of afoxolaner for the treatment of lice (Goniodes pavonis) in different genera (Chrysolophus spp, Lophura spp, Phasianus spp, and Syrmaticus spp) and species of pheasants and West Mexican Chachalacas (Ortalis poliocephala)	Veterinary parasitology

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Related Functional Groups

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3-Cyclobutylisoxazol-5-amine
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Ethyl 2-(methylthio)-1,3-thiazole-4-carboxylate
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Ethyl 3-(1-methyl-1H-pyrazol-4-yl)-1,2-oxazole-5-carboxylate

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GHS Hazard Statement:	H225 (100%): Highly Flammable liquid and vapor [Danger Flammable liquids]
Precautionary Statement:	P210, P233, P240, P241, P242, P243, P260, P264, P280, P301+P330+P331, P303+P361+P353, P304+P340, P305+P351+P338, P310, P321, P363, P370+P378, P403+P235, P405, and P501
Signal Word:	Danger

Complexity:	30.1
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	69.021463719
Formal Charge:	0
Heavy Atom Count:	5
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	69.021463719
Rotatable Bond Count:	0
Topological Polar Surface Area:	26
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.1