1,3-Oxazinan-2-one - CAS 5259-97-2

Catalog:	BB027879
Product Name:	1,3-Oxazinan-2-one
CAS:	5259-97-2
Synonyms:	1,3-oxazinan-2-one

Technical Data

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Computed Properties

IUPAC Name:	1,3-oxazinan-2-one
Description:	1,3-Oxazinan-2-one (CAS# 5259-97-2) is a reactant used in the preparation of HIV integrase inhibitors active against raltegravir resistant strains.
Molecular Weight:	101.10
Molecular Formula:	C4H7NO2
Canonical SMILES:	C1CNC(=O)OC1
InChI:	InChI=1S/C4H7NO2/c6-4-5-2-1-3-7-4/h1-3H2,(H,5,6)
InChI Key:	OYELEBBISJGNHJ-UHFFFAOYSA-N
Boiling Point:	327.9 ℃ at 760 mmHg
Purity:	95 %
Density:	1.122 g/cm³
Appearance:	Solid
MDL:	MFCD11109147
LogP:	0.44510

Publication Number	Title	Priority Date
ES-2798324-A1	Derivatives of 1,3-oxazin-2-ones that incorporate a bromine atom in their structure, procedure for obtaining and using	20200604
CN-113045551-A	Compound as thyroid hormone beta receptor agonist and application thereof	20191227
WO-2021122249-A1	Synthesis of n-vinyl compounds by reacting cylic nh-compounds with acetylene in presence of homogenous catalyst	20191220
US-2021015687-A1	Absorbent articles with improved cores	20190719
US-2020392154-A1	Pyridine carbamates and their use as glun2b receptor modulators	20190614

PMID	Publication Date	Title	Journal
21786805	20110908	Structure-based design and synthesis of 1,3-oxazinan-2-one inhibitors of 11β-hydroxysteroid dehydrogenase type 1	Journal of medicinal chemistry
19010676	20090101	Urea based CCR3 antagonists employing a tetrahydro-1,3-oxazin-2-one spacer	Bioorganic & medicinal chemistry letters
16495055	20060415	Synthesis and antibacterial activities of chiral 1,3-oxazinan-2-one derivatives	Bioorganic & medicinal chemistry letters

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[1170836-25-5]
1-Cyclopentyl-5-nitro-1H-pyrazole
[1170836-29-9]
3-(1',3'-Dimethyl-5-(trifluoromethyl)-1'H,2H-[3,4'-bipyrazol]-2-yl)propanenitrile
[2241982-86-3]
3-(Phenyl-2-D)propanenitrile-2,2-D2

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P264, P270, P301+P312, P330, and P501
Signal Word:	Warning

Complexity:	81.8
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	101.047678466
Formal Charge:	0
Heavy Atom Count:	7
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	101.047678466
Rotatable Bond Count:	0
Topological Polar Surface Area:	38.3 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.1