4-Amino-3,5-dimethylisoxazole - CAS 31329-64-3

Catalog:	BB020876
Product Name:	4-Amino-3,5-dimethylisoxazole
CAS:	31329-64-3
Synonyms:	3,5-dimethyl-1,2-oxazol-4-amine

Technical Data

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Computed Properties

IUPAC Name:	3,5-dimethyl-1,2-oxazol-4-amine
Description:	4-Amino-3,5-dimethylisoxazole (CAS# 31329-64-3) is a useful research chemical.
Molecular Weight:	112.13
Molecular Formula:	C5H8N2O
Canonical SMILES:	CC1=C(C(=NO1)C)N
InChI:	InChI=1S/C5H8N2O/c1-3-5(6)4(2)8-7-3/h6H2,1-2H3
InChI Key:	INSUSOZBMWJGDG-UHFFFAOYSA-N
Boiling Point:	78-80 °C 0.4 mmHg, 233.4 °C at 760 mmHg
Density:	1.118 g/cm³
Appearance:	Solid
MDL:	MFCD02681972
LogP:	1.45480

Publication Number	Title	Priority Date
EP-3901151-A1	Halogenated-heteroaryl and other heterocyclic kinase inhibitors, and uses thereof	20200421
WO-2020144638-A1	Dihydroorotate dehydrogenase inhibitors	20190111
KR-20210114968-A	dihydroorotate dehydrogenase inhibitor	20190111
WO-2020123395-A1	2-oxoquinazoline derivatives as methionine adenosyltransferase 2a inhibitors	20181210
TW-202039487-A	2-oxoquinazoline derivatives as methionine adenosyltransferase 2a inhibitors	20181210

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Related Functional Groups

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[1039833-39-0]
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[1356543-58-2]
Ethyl 3-(1-methyl-1H-pyrazol-4-yl)-1,2-oxazole-5-carboxylate
[100189-59-1]
Ethyl 5-(2-pyridyl)-4,5-dihydroisoxazole-3-carboxylate

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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:	86.5
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	112.063662883
Formal Charge:	0
Heavy Atom Count:	8
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	112.063662883
Rotatable Bond Count:	0
Topological Polar Surface Area:	52 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.5