ChemicalBook--->CAS DataBase List--->321436-06-0

321436-06-0

321436-06-0 Structure

321436-06-0 Structure
IdentificationBack Directory
[Name]

BUTTPARK 120\07-73
[CAS]

321436-06-0
[Synonyms]

BUTTPARK 120
BUTTPARK 120\07-73
7-Bromo-4H-1,4-benzoxazin-3-one
7-BroMo-4H-benzo[1,4]oxazin-3-one
7-BROMO-2H-1,4-BENZOXAZIN-3(4H)-ONE
7-Bromo-2H-benzo[b][1,4]oxazin-3(4H)
2H-1,4-Benzoxazin-3(4H)-one, 7-bromo-
-broMo-2H-benzo[b][1,4]oxazin-3(4H)-one
7-Bromo-2H-benzo[b][1,4]oxazin-3(4H)-one
7-broMo-3,4-dihydro-2H-1,4-benzoxazin-3-one
[EINECS(EC#)]

200-589-5
[Molecular Formula]

C8H6BrNO2
[MDL Number]

MFCD07774199
[MOL File]

321436-06-0.mol
[Molecular Weight]

228.04
Chemical PropertiesBack Directory
[Boiling point ]

381.5±42.0 °C(Predicted)
[density ]

1.676
[storage temp. ]

Keep in dark place,Sealed in dry,Room Temperature
[pka]

11.76±0.20(Predicted)
[Appearance]

Light brown to brown Solid
[InChI]

InChI=1S/C8H6BrNO2/c9-5-1-2-6-7(3-5)12-4-8(11)10-6/h1-3H,4H2,(H,10,11)
[InChIKey]

ZAXUQDMKVBOVCR-UHFFFAOYSA-N
[SMILES]

O1C2=CC(Br)=CC=C2NC(=O)C1
Safety DataBack Directory
[Symbol(GHS) ]


GHS07
[Signal word ]

Warning
[Hazard statements ]

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

P261-P280-P305+P351+P338
[HS Code ]

2934999090
Hazard InformationBack Directory
[Uses]

7-Bromo-2H-benzo[b][1,4]oxazin-3(4H)-one is used in the pharmaceutical field as an anticancer agent component, and in organic synthesis as a synthetic reaction reagent or intermediate component.
[Synthesis]

2-AMINO-5-BROMOPHENOL

38191-34-3

Chloroacetyl chloride

79-04-9

7-Bromo-2H-benzo[b][1,4]oxazin-3(4H)-one

321436-06-0

2. 2-Amino-5-bromophenol (2.53 g, 18.2 mmol, 1.0 eq.) was dissolved in a solvent mixture of 15 mL of isobutylmethyl ketone and 15 mL of water, and cooled to 0 °C. Subsequently, NaHCO3 (3.67 g, 2.4 eq.) and chloroacetyl chloride (2.36 g, 1.67 mL, 1.15 eq.) were added. The reaction mixture was heated to reflux and stirred overnight, then cooled to room temperature. After completion of the reaction, the mixture was diluted with ethyl acetate, washed sequentially with water, dried with MgSO4 and finally concentrated under vacuum. Purification by silica gel column chromatography afforded 7-bromo-3,4-dihydro-2H-1,4-benzoxazin-3-one in 77% yield. After analyzed by low resolution mass spectrometry (LRMS), the molecular ion peak (M + H)+ was measured to be 180.1, which was consistent with the theoretical value of C9H10NO3.

[References]

[1] Journal of Medicinal Chemistry, 2015, vol. 58, # 1, p. 222 - 236
[2] ACS Medicinal Chemistry Letters, 2014, vol. 5, # 5, p. 592 - 597
[3] MedChemComm, 2015, vol. 6, # 7, p. 1375 - 1380
[4] ChemMedChem, 2015, vol. 10, # 11, p. 1821 - 1836
[5] Patent: US6534535, 2003, B1
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