(3-AMINO-2,6-DIFLUORO-PHENYL)-ACETIC ACID METHYL ESTER
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(3-AMINO-2,6-DIFLUORO-PHENYL)-ACETIC ACID METHYL ESTER
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CAS No:
361336-80-3
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Formula:
C9H9F2NO2
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Chemical Name:
(3-AMINO-2,6-DIFLUORO-PHENYL)-ACETIC ACID METHYL ESTER
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Synonyms:
Methyl 2-(3-amino-2,6-difluorophenyl)acetate;methyl 3-amino-2,6-difluorophenylacetate;(3-AMINO-2,6-DIFLUORO-PHENYL)-ACETIC ACID METHYL ESTER;BENZENEACETIC ACID, 3-AMINO-2,6-DIFLUORO-, METHYL ESTER;Methyl (3-amino-2,6-difluorophenyl)acetate;KSC496I3F;SCHEMBL6286616;CTK3J6432;DTXSID20450068;KS-00000N5Y
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CAS No:
(3-AMINO-2,6-DIFLUORO-PHENYL)-ACETIC ACID METHYL ESTER Basic Attributes
201.17
201.06000
DTXSID20450068
(3-AMINO-2,6-DIFLUORO-PHENYL)-ACETIC ACID METHYL ESTER Use and Manufacturing
7.5 mmol (1.54 g) of 2, 6-difluorophenylacetic acid wereadded over 20 min to 15 mL of cooled (−10 °C) HNO3.After 15 min at −10 °C, the reaction was poured into water/ice and the mixture was extracted with diethyl ether (4 × 10mL). The organic layer was washed with brine (3 × 10 mL)and dried with anhydrous Na2SO4. The product obtainedafter concentration under reduced pressure was solubilizedin EtOH (150 mL) and 5percent Pd/C (150 mg) was added. Thecompound was hydrogenated at r.t. under 30 psi of H2overnight. After filtration over Celite®, the filtrate wasevaporated. The obtained compound was stirred for 10 minwith EtOH/HCl conc (37percent w/w, 10percent V/V), after evaporationof the solvent, the glue was treated with ethylacetate and the product was isolated by filtration. SOCl2(0.2 mL) was added dropwise to a suspension of theobtained solid in dry MeOH (4 mL). After the addition wascompleted, the solution was heated under reflux overnight. The solvent was removed at low pressure, the compoundwas solubilized with NaHCO3 s.s. (until gas was developed)and extracted with diethyl ether (4 × 5 mL). Thecollected organic layers were washed with water (3 × 5mL), then dried with anhydrous Na2SO4. After concentrationunder reduced pressure, methyl (3-amino-2, 6-difluorophenyl)acetate was obtained. Scheme S2. Yield: 28percent.1H-NMR (CDCl3, 200 MHz): δ = 6.86–6.71 m, (H-5 andH-6, 2H), 3.73 (s, OCH3, 3H), 3.71 (t, J = 1.3 Hz, H-7, 2H).A correlation between 1H and 19F was observed. Anal.calcd. for C9H9F2NO2: C, 53.73; H, 4.51; N, 6.96. Found:C, 53.68; H, 4.55; N, 6.89.
Computed Properties
Molecular Weight:201.17
XLogP3:1.2
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:5
Rotatable Bond Count:3
Exact Mass:201.06013485
Monoisotopic Mass:201.06013485
Topological Polar Surface Area:52.3
Heavy Atom Count:14
Complexity:213
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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(3-AMINO-2,6-DIFLUORO-PHENYL)-ACETIC ACID METHYL ESTER
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