ChemicalBook--->CAS DataBase List--->869478-09-1

869478-09-1

869478-09-1 Structure

869478-09-1 Structure
IdentificationBack Directory
[Name]

8-acetyl-6-(benzyloxy)-2H-benzo[b][1,4]oxazin-3(4H)-one
[CAS]

869478-09-1
[Synonyms]

8-acetyl-6-benzyloxy-4H-1,4-benzoxazin-3-one
8-acetyl-6-benzyloxy-4H-benzo[1,4]oxazin-3-one
8-acetyl-6-phenylmethoxy-4H-1,4-benzoxazin-3-one
8-acetyl-6-(phenylmethoxy)-2H-1,4-benzoxazin-3(4H)-one
8-acetyl-6-(benzyloxy)-2H-benzo[b][1,4]oxazin-3(4H)-one
2H-1,4-Benzoxazin-3(4H)-one, 8-acetyl-6-(phenylMethoxy)-
8- Acetyl-6 - (benzoxy) -2H- Benzo [b] [1,4] oxazine -3 (4H) -ONE
[Molecular Formula]

C17H15NO4
[MDL Number]

MFCD24038851
[MOL File]

869478-09-1.mol
[Molecular Weight]

297.31
Chemical PropertiesBack Directory
[Boiling point ]

517.2±50.0 °C(Predicted)
[density ]

1.259±0.06 g/cm3(Predicted)
[storage temp. ]

Inert atmosphere,Room Temperature
[solubility ]

Chloroform, DCM, Methanol
[form ]

Solid
[pka]

11.84±0.20(Predicted)
[color ]

Beige
[InChI]

InChI=1S/C17H15NO4/c1-11(19)14-7-13(21-9-12-5-3-2-4-6-12)8-15-17(14)22-10-16(20)18-15/h2-8H,9-10H2,1H3,(H,18,20)
[InChIKey]

URTYAHMRXXVHKS-UHFFFAOYSA-N
[SMILES]

O1C2=C(C(C)=O)C=C(OCC3=CC=CC=C3)C=C2NC(=O)C1
Safety DataBack Directory
[Symbol(GHS) ]

Exclamation Mark (GHS07)
GHS07
[Signal word ]

Warning
[Hazard statements ]

H302-H315-H319-H332-H335
[Precautionary statements ]

P261-P280-P305+P351+P338
[HS Code ]

2914390090
Hazard InformationBack Directory
[Uses]

8-Acetyl-6-benzyloxy-4H-benzo[1,4]oxazin-3-one is an intermediate in the synthesis of Olodaterol (O262000), a novel inhaled β2-adrenoceptor agonist with a 24h bronchodilatory efficacy.
[Synthesis]

1-(3-aMino-5-(benzyloxy)-2-hydroxyphenyl)ethanone

861841-90-9

Chloroacetyl chloride

79-04-9

8-acetyl-6-(benzyloxy)-2H-benzo[b][1,4]oxazin-3(4H)-one

869478-09-1

The general procedure for the synthesis of 8-acetyl-6-(benzyloxy)-2H-benzo[b][1,4]oxazin-3(4H)-ones from 1-(3-amino-5-(benzyloxy)-2-hydroxyphenyl)ethanone and chloroacetyl chloride is as follows: 21.0 mL (258 mmol) of chloroacetyl chloride was slowly added dropwise under ice-bath cooling to a mixture containing 60.0 g (233 mmol) 1-(3-amino-5-benzyloxy-2-hydroxyphenyl)ethanone and 70.0 g (506 mmol) potassium carbonate. After dropwise addition, the reaction mixture was stirred at room temperature overnight, followed by heating to reflux temperature and continued stirring for 6 hours. Upon completion of the reaction, the reaction mixture was filtered while hot and the filtrate was concentrated to about 400 mL. ice water was added to the concentrate and a precipitate was precipitated. The precipitate was collected by filtration, dried and purified by chromatography using a short silica gel column (eluent ratio of dichloromethane:methanol = 99:1). The fractions containing the target product were combined, the solvent was evaporated and the residue was suspended in a mixed solvent of isopropanol/diisopropyl ether, diafiltered and washed with diisopropyl ether to give the pure product. Yield: 34.6 g (50% yield); MS data: [M + H]+ = 298.

[References]

[1] Bioorganic and Medicinal Chemistry Letters, 2010, vol. 20, # 4, p. 1410 - 1414
[2] Patent: US2005/267106, 2005, A1. Location in patent: Page/Page column 7
[3] Patent: WO2005/111005, 2005, A1. Location in patent: Page/Page column 16
[4] Patent: US2007/249595, 2007, A1. Location in patent: Page/Page column 11
[5] Patent: US2007/88160, 2007, A1. Location in patent: Page/Page column 11
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