2-Amino-5-bromo-4-methoxybenzoic acid
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2-Amino-5-bromo-4-methoxybenzoic acid
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CAS No:
169045-04-9
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Formula:
C8H8BrNO3
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Chemical Name:
2-Amino-5-bromo-4-methoxybenzoic acid
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Synonyms:
2-Amino-5-bromo-4-methoxybenzoic acid;2-Amino-5-bromo-4-methoxy benzoic acid;2-Amino-5-bromo-4-methoxy benzoicacid;Benzoic acid, 2-amino-5-bromo-4-methoxy-;ACMC-20a9na;SCHEMBL1707143;CTK8B9888;DTXSID90599312;8646AA;ANW-63428
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CAS No:
2-Amino-5-bromo-4-methoxybenzoic acid Basic Attributes
246.05802
244.968750
DTXSID90599312
2922509090
Characteristics
72.6
2
1.703±0.06 g/cm3(Predicted)
201 °C
363.6±42.0 °C(Predicted)
173.7±27.9 °C
1.636
Safety Information
P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, P501
H302
|Warning|H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]|P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501|Aggregated GHS information provided by 2 companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
2-Amino-5-bromo-4-methoxybenzoic acid Use and Manufacturing
To a solution of 2-amino-4-methoxybenzoic acid (4.00 g, 23.93 mmol) in DMF (120 mL) at 0 °C was added NBS (4.68 g, 26.3 mmol). The cooling bath was removedand the reaction mixture was warmed up to room temperature and was stirred at room temperature for 1 h. The mixture was cooled to 0 °C and was treated with saturated sodium sulfite solution (25 mL) and was stirred for 5 mm. The pH of the mixture was adjusted to pH = 3 using conc. HC1 (ca. 10-15 mL was added). The reaction mixture was transferred to a separatory funnel containing water (100 mL). Theaqueous layer was extracted with ether (1 x 250 mL then 4 x 100 mL). The combined organic layers were washed with water (3 x 50 mL), brine (50 mL), dried over MgSO4, filtered, and concentrated to afford 2-amino-5-bromo-4- methoxybenzoic acid (5.90 g, 100percent yield) as a solid: ‘H NMR (400 MHz, DMSOd6) ö 7.78 (s, 1H), 6.43 (s, 1H), 3.81 (s, 3H), 2.90 (s, 1H), 2.74 (s, 1H); MS (ESI) m/e228.0 [(M+H-H2O), calcd for C8H7BrNO2 228.0].2-amino-5-bromo-4-methoxybenzoic acid To a mixture of 4-methoxyanthranilic acid (0.67 g, 4.0 mmol) in DCM (10 mL) and DMF (3 mL) was added NBS (0.71 g, 4.0 mmol) at 0 °C. The mixture was stirred at room temperature for 4 h, then concentrated and subjected to silica gel chromatography (5-100percent EtOAc/Heptane) to provide 2-amino-5-bromo-4-methoxybenzoic acid as a beige solid (1 .30 g, containing 1 equivalent succinamide). MS (M-1 ) = 244.3/246.3.
Computed Properties
Molecular Weight:246.06
XLogP3:2
Hydrogen Bond Donor Count:2
Hydrogen Bond Acceptor Count:4
Rotatable Bond Count:2
Exact Mass:244.96876
Monoisotopic Mass:244.96876
Topological Polar Surface Area:72.6
Heavy Atom Count:13
Complexity:200
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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2-Amino-5-bromo-4-methoxybenzoic acid
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