5-(2,2-Dimethyl-4H-1,3-benzo[d][1,3]dioxin-6-yl)oxazolidin-2-one - CAS 452340-96-4

Catalog:	BB055822
Product Name:	5-(2,2-Dimethyl-4H-1,3-benzo[d][1,3]dioxin-6-yl)oxazolidin-2-one
CAS:	452340-96-4
Synonyms:	5-(2,2-Dimethyl-4H-1,3-benzodioxin-6-yl)-2-oxazolidinone;5-(2,2-Dimethyl-4H-1,3-benzodioxin-6-yl)-1,3-oxazolidin-2-one;5-(2,2-Dimethyl-4H-1,3-benzodioxin-6-yl)-2-oxazolidinone

Technical Data

IUPAC Name:	5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-1,3-oxazolidin-2-one
Description:	5-(2,2-Dimethyl-4H-1,3-benzo[d][1,3]dioxin-6-yl)oxazolidin-2-one is a vilanterol impurity and a reagent for preparation of f conjugate of G-protein coupled receptor binding ligand and nucleic acid molecules.
Molecular Weight:	249.26
Molecular Formula:	C13H15NO4
Canonical SMILES:	CC1(OCC2=C(O1)C=CC(=C2)C3CNC(=O)O3)C
InChI:	InChI=1S/C13H15NO4/c1-13(2)16-7-9-5-8(3-4-10(9)18-13)11-6-14-12(15)17-11/h3-5,11H,6-7H2,1-2H3,(H,14,15)
InChI Key:	JUEBDVANOFZMMX-UHFFFAOYSA-N
References:	Nagata, R., et al. PCT Int. Appl. (2013), WO 2013183656 A1 20131212..

Complexity:	344
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	249.10010796
Formal Charge:	0
Heavy Atom Count:	18
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	249.10010796
Rotatable Bond Count:	1
Topological Polar Surface Area:	56.8Å²
Undefined Atom Stereocenter Count:	1
Undefined Bond Stereocenter Count:	0
XLogP3:	1.4