2-Aminooxazole - CAS 4570-45-0

Catalog:	BB025970
Product Name:	2-Aminooxazole
CAS:	4570-45-0
Synonyms:	1,3-oxazol-2-amine

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Computed Properties

IUPAC Name:	1,3-oxazol-2-amine
Description:	2-Aminooxazole (CAS# 4570-45-0) is a chemical reagent used in the synthesis of novel inhibitors of the kinetoplastid Trypanosoma brucei.
Molecular Weight:	84.08
Molecular Formula:	C3H4N2O
Canonical SMILES:	C1=COC(=N1)N
InChI:	InChI=1S/C3H4N2O/c4-3-5-1-2-6-3/h1-2H,(H2,4,5)
InChI Key:	ACTKAGSPIFDCMF-UHFFFAOYSA-N
Boiling Point:	186.679 °C at 760 mmHg
Purity:	97 %
Density:	1.241 g/cm³
Appearance:	White to yellow solid
MDL:	MFCD07364485
LogP:	0.83800

Publication Number	Title	Priority Date
US-2016083365-A1	Quinolinone pyrimidines compositions as mutant-isocitrate dehydrogenase inhibitors	20140919
WO-2015160220-A1	Guanidine compounds and use thereof	20140417
WO-2015156421-A1	Dihydrothiazine and dihydrooxazine derivatives having bace1 inhibitory activity	20140411
US-2015225422-A1	Heteroaryls and uses thereof	20140114
WO-2015108861-A1	Heteroaryls and uses thereof	20140114

PMID	Publication Date	Title	Journal
22839703	20120822	Multicomponent assembly of proposed DNA precursors in water	Journal of the American Chemical Society
22075780	20120121	Ni(II) and Pd(II) pyridinyloxazolidine-compounds: synthesis, X-ray characterisation and catalytic activities in the aza-Michael reaction	Dalton transactions (Cambridge, England : 2003)
22074462	20111216	Oxazole as an electron-deficient diene in the Diels-Alder reaction	Organic letters
21930580	20111027	An optimal degree of physical and chemical heterogeneity for the origin of life?	Philosophical transactions of the Royal Society of London. Series B, Biological sciences
21754719	20110601	2-(Naphthalen-1-yl)-4-(thio-phen-2-yl-methyl-idene)-1,3-oxazol-5(4H)-one	Acta crystallographica. Section E, Structure reports online

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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:	48.1
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	84.032362755
Formal Charge:	0
Heavy Atom Count:	6
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	84.032362755
Rotatable Bond Count:	0
Topological Polar Surface Area:	52 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	-0.2