3-Aminoisoxazole - CAS 1750-42-1

Catalog:	BB013070
Product Name:	3-Aminoisoxazole
CAS:	1750-42-1
Synonyms:	1,2-oxazol-3-amine

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Computed Properties

IUPAC Name:	1,2-oxazol-3-amine
Description:	3-Aminoisoxazole (CAS# 1750-42-1) is a general chemical reagent used in pharmaceutical syntheses. Used in the synthesis of BRD4 (bromodomain) inhibitors as anti-cancer drugs.
Molecular Weight:	84.08
Molecular Formula:	C3H4N2O
Canonical SMILES:	C1=CON=C1N
InChI:	InChI=1S/C3H4N2O/c4-3-1-2-6-5-3/h1-2H,(H2,4,5)
InChI Key:	RHFWLPWDOYJEAL-UHFFFAOYSA-N
Boiling Point:	234.7 ℃ at 760 mmHg
Purity:	97.0 %
Density:	1.241 g/cm³
MDL:	MFCD00038814
LogP:	0.83800

Publication Number	Title	Priority Date
EP-3645531-A1	Thiazole compounds useful as prmt5 inhibitors	20170629
US-2020123147-A1	Thiazole compounds useful as prmt5 inhibitors	20170629
WO-2019002074-A1	THIAZOLE COMPOUNDS USEFUL AS INHIBITORS OF PRMT5	20170629
AU-2018238079-A1	Novel pyridone carboxylic acid derivative or salt thereof	20170324
EP-3604305-A1	Novel pyridone carboxylic acid derivative or salt thereof	20170324

PMID	Publication Date	Title	Journal
24900758	20130912	Discovery, Design, and Optimization of Isoxazole Azepine BET Inhibitors	ACS medicinal chemistry letters
22259365	20120101	Diaqua-bis-(5-methyl-1,2-oxazole-3-car-box-yl-ato-κN,O)cobalt(II) dihydrate	Acta crystallographica. Section E, Structure reports online
21851057	20111013	3,5-dimethylisoxazoles act as acetyl-lysine-mimetic bromodomain ligands	Journal of medicinal chemistry
21545106	20110602	Quantifying water-mediated protein-ligand interactions in a glutamate receptor: a DFT study	The journal of physical chemistry. B
15863307	20050516	A synthetic route to a novel type of conformationally constrained N-aryloxazolidinones	Bioorganic & medicinal chemistry letters

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[1356543-58-2]
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[81282-12-4]
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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