6-Chloro-3,4-dihydro-4-methyl-3-oxo-2H-1,4-benzoxanine-8-carboxylic acid Chemical Properties

Melting point:

241-243°C

Boiling point:

556.0±50.0 °C(Predicted)

Density 

1.516

storage temp. 

Sealed in dry,Room Temperature

pka

2.70±0.20(Predicted)

Appearance

White to off-white Solid

InChI

InChI=1S/C10H8ClNO4/c1-12-7-3-5(11)2-6(10(14)15)9(7)16-4-8(12)13/h2-3H,4H2,1H3,(H,14,15)

InChIKey

ZTIKBJABRWRXFK-UHFFFAOYSA-N

SMILES

O1C2=C(C(O)=O)C=C(Cl)C=C2N(C)C(=O)C1

6-Chloro-3,4-dihydro-4-methyl-3-oxo-2H-1,4-benzoxanine-8-carboxylic acid Usage And Synthesis

Synthesis

In a 500 mL three-necked flask, 150 mL of deionized water and 12 g (0.3 mol) of sodium hydroxide were added sequentially and stirred until the solid was completely dissolved. Subsequently, 100 mL of ethanol was added and the reaction system was cooled down to 20 °C. Under stirring, methyl 6-chloro-4-methyl-3,4-dihydro-3-oxo-2H-1,4-benzoxazine-8-carboxylate (0.1 mol) was slowly added and the reaction was continued with stirring for 3 hours. After completion of the reaction, the reaction mixture was cooled to below 10 °C and the pH was adjusted with dilute hydrochloric acid to 2. The precipitated solid was collected by filtration and dried to afford 6-chloro-4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-8-carboxylic acid as an off-white solid with a yield of 21.9 g and 91% yield.

References

[1] Patent: CN104557907, 2016, B. Location in patent: Paragraph 0015; 0079; 0080
[2] Patent: CN103351386, 2016, B. Location in patent: Paragraph 0015; 0028; 0029
[3] Chemical and Pharmaceutical Bulletin, 1992, vol. 40, # 3, p. 624 - 630

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