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FG-4592 interMediate

FG-4592 interMediate structure

CAS No:
1455091-10-7
Formula:
C17H13NO4
Chemical Name:
FG-4592 interMediate
Synonyms:
Methyl 4-hydroxy-7-phenoxyisoquinoline-3-carboxylate;4-Hydroxy-7-phenoxy-3-isoquinolinecarboxylic acid methyl ester;FG4592intermediates;Roxadustat Impurity 4;SCHEMBL15268823;KS-00000TMB;BCP11211;3-Isoquinolinecarboxylic acid, 4-hydroxy-7-phenoxy-, methyl ester;MFCD29075436;ZINC146746245
Categories:
Active Pharmaceutical Ingredients > Other Chemical Drugs

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FG-4592 interMediate Basic Attributes

Molecular Weight：

295.29

Exact Mass：

295.08400

Characteristics

PSA：

68.6

XLogP3：

Density：

1.320±0.06 g/cm3 (20 ºC, 760 mmHg), 计算值

Boiling Point：

534.7±45.0°C at 760 mmHg

Water Solubility：

Sparingly Soluble (0.018 g/L) (25 ºC), calc.

FG-4592 interMediate Use and Manufacturing

Ice bath, Sodium methoxide (12.70 g 2.34.60 mmol)Of methanol (40 mL)The solution was added dropwise to a solution of methyl 2 - (((N- (2-methoxy-2-oxoethyl) -4-methylphenyl) sulfonyl) methyl) -4-phenoxybenzoate 18.90 g, 39.10 mmol)In dimethyl sulfoxide (82 mL), after completion of the dropwise addition, The reaction solution was stirred at room temperature for 2 hours.The methanol was removed under reduced pressure, Add water (50 mL) dilute the concentrate, The pH was adjusted to pH = 10 with 1N dilute hydrochloric acid.Ethyl acetate (100 mL x 3)The organic layer was washed with water (100 mL) and saturated brine (100 mL), respectively, Dried over anhydrous sodium sulfate. Concentrated under reduced pressure, The concentrate was subjected to column separation to give 9.1 g of a white solid in a yield of 78.8percent.To a mixture of 2- {[Methoxycarbonylmethyl-(toluene-4-sulfonyl)-amino]-methyl}-4- phenoxy-benzoic acid methyl ester (14.0 g, 28.1 mmol) in DMSO (56 mL) was slowly added 30percent NaOMe in MeOH (15.3 mL, 84.3 mmol). The resultant mixture was stirred at room temperature for 30 min and poured into 200 mL of ice and water. It was slowly acidified by cone. HCl aq. solution (10 mL) and then extracted with EtOAc. Organic layer was washed with 3percent NaHC0Methyl 2-(chloromethyl)-4-phenoxybenzoate (0.68 g, 2.46 mmol), N-p-toluenesulfonylglycine methyl ester (0.7 g, 2.88 mmol), potassium carbonate (0.68 g, 4.923 mmol), potassium iodide (0.16 g, 0.96 mmol), DMF was added to the reaction flask, replaced with nitrogen, and heated to 50 ° C. After reacting for 1 hour, 2 mL of methanolic sodium methoxide solution was added to room temperature and stirred for 30 min. After the reaction was completed by thin layer chromatography, 40 mL of purified water was added to the reaction mixture, and glacial acetic acid was added dropwise with stirring to adjust pH=7, suction filtration, and the filter cake was added with acetone. 4 mL was stirred for 2 hours, and suction filtered to give the title compound 2d (525 mg, 72.5percent).

Computed Properties

Molecular Weight:295.29
XLogP3:4
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:5
Rotatable Bond Count:4
Exact Mass:295.08445790
Monoisotopic Mass:295.08445790
Topological Polar Surface Area:68.6
Heavy Atom Count:22
Complexity:383
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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