3,5-Dimethyl-4-nitroisoxazole - CAS 1123-49-5

Catalog:	BB002946
Product Name:	3,5-Dimethyl-4-nitroisoxazole
CAS:	1123-49-5
Synonyms:	3,5-dimethyl-4-nitro-1,2-oxazole

Technical Data

Safety and Hazards

Patents

Literatures

Computed Properties

IUPAC Name:	3,5-dimethyl-4-nitro-1,2-oxazole
Description:	3,5-Dimethyl-4-nitroisoxazole (CAS# 1123-49-5) is a useful research chemical.
Molecular Weight:	142.11
Molecular Formula:	C5H6N2O3
Canonical SMILES:	CC1=C(C(=NO1)C)[N+](=O)[O-]
InChI:	InChI=1S/C5H6N2O3/c1-3-5(7(8)9)4(2)10-6-3/h1-2H3
InChI Key:	PMQFLWLYAXYFHG-UHFFFAOYSA-N
Boiling Point:	241.4 °C at 760 mmHg
Density:	1.293 g/cm³
Storage:	Sealed in dry, Room Temperature
MDL:	MFCD00051656
LogP:	1.72280

Publication Number	Title	Priority Date
CN-110845432-A	Fluoroalkyl-substituted isoxazole derivative and preparation method and application thereof	20191031
CN-110845432-B	Fluoroalkyl-substituted isoxazole derivative and preparation method and application thereof	20191031
CN-109503634-B	Isoxazole derivative, synthesis method thereof and application of isoxazole derivative in detection of hydrogen sulfide	20181108
WO-2018132547-A1	Reversal of fosfomycin resistance	20170112
CN-105418529-A	4-nitryl isoxazole trifluoromethyl tertiary alcohol containing compound and preparation method thereof	20151230

PMID	Publication Date	Title	Journal
22385674	20120401	Design, synthesis, in\xa0vitro antimicrobial and anticancer activity of novel methylenebis-isoxazolo[4,5-b]azepines derivatives	European journal of medicinal chemistry
22153344	20120101	Synthesis and in vitro and in vivo anticancer activity of novel phenylmethylene bis-isoxazolo[4,5-b]azepines	Bioorganic & medicinal chemistry letters
10464017	19990826	Virtual combinatorial syntheses and computational screening of new potential anti-herpes compounds	Journal of medicinal chemistry

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Related Functional Groups

Isoxazoles

[712347-12-1]
3-(2-Chloro-6-fluorophenyl)-4,5-dihydroisoxazole-5-carboxylic acid
[1011398-65-4]
6-(4-(Difluoromethoxy)phenyl)-3-methylisoxazolo[5,4-b]pyridine-4-carboxylic acid
[883541-40-0]
3-(3-Fluorophenyl)isoxazole-5-carboxylic acid
[473253-40-6]
3-(4-Methoxyphenyl)-4,5-dihydroisoxazole-5-carboxylic acid
[1039833-39-0]
3-Cyclobutylisoxazol-5-amine
[40279-32-1]
Ethyl 2-(methylthio)-1,3-thiazole-4-carboxylate

Nitrogen Compounds

[1383427-98-2]
(S)-Hexahydropyrazino[2,1-c][1,4]oxazin-4(3H)-one hydrochloride
[937273-31-9]
2-[(Allyloxy)methyl]-1-(2-chloroethoxy)-4-nitrobenzene
[51355-91-0]
1-(Chloromethyl)-3,5-dimethyl-4-nitro-1H-pyrazole
[102388-00-1]
1-(Chloromethyl)-3-nitro-1H-pyrazole
[1170836-25-5]
1-Cyclopentyl-5-nitro-1H-pyrazole
[1243387-55-4]
1-Cyclopropoxy-3-nitro-5-(trifluoromethyl)benzene

GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	144
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	142.03784206
Formal Charge:	0
Heavy Atom Count:	10
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	142.03784206
Rotatable Bond Count:	0
Topological Polar Surface Area:	71.8 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1