α-Amino-3-bromobenzeneacetic acid
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α-Amino-3-bromobenzeneacetic acid
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CAS No:
79422-73-4
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Formula:
C8H8BrNO2
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Chemical Name:
α-Amino-3-bromobenzeneacetic acid
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Synonyms:
Benzeneacetic acid,α-amino-3-bromo-;α-Amino-3-bromobenzeneacetic acid;(Amino)(3-bromophenyl)acetic acid
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CAS No:
Safety Information
IRRITANT
P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, P501
H315
|Warning|H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]|P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501|The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
α-Amino-3-bromobenzeneacetic acid Use and Manufacturing
General procedure: A suspension of (S)-4 or (R)-4 (100.3 mg, 0.2 mmol, 1 equiv.), rac-phenylalanine 5a (33 mg, 0.2mmol, 1 equiv.), Ni(OAc)2 (35.3 mg, 0.2 mmol, 1 equiv.), and K2CO3 (138.1 mg, 1.0 mmol, 5 equiv.) were refluxed in methanol (4 mL) at 60 C for 8 h. After cooling to room temperature, the mixture was diluted with 5% aqueous acetic acid (15 mL) and extracted three times with dichloromethane.The combined organic layers were dried over Na2SO4 and concentrated under reduced pressure. The crude mixture was purified by column chromatography on silica gel (PE/EA = 4:1 to DCM/MeOH =20:1) to afford two diastereomers (S, 2S)-6a and (S, 2R)-6a (138 mg, yield 98%) for analysis (dr > 99:1). The mixture was purified again by column chromatography on silica gel (DCM/MeOH = 40:1) to givethe pure diastereomer (S, 2S)-6a as a red solid.General procedure: A suspension of (S)-4 or (R)-4 (100.3 mg, 0.2 mmol, 1 equiv.), rac-phenylalanine 5a (33 mg, 0.2mmol, 1 equiv.), Ni(OAc)2 (35.3 mg, 0.2 mmol, 1 equiv.), and K2CO3 (138.1 mg, 1.0 mmol, 5 equiv.) were refluxed in methanol (4 mL) at 60 C for 8 h. After cooling to room temperature, the mixture was diluted with 5% aqueous acetic acid (15 mL) and extracted three times with dichloromethane.The combined organic layers were dried over Na2SO4 and concentrated under reduced pressure. The crude mixture was purified by column chromatography on silica gel (PE/EA = 4:1 to DCM/MeOH =20:1) to afford two diastereomers (S, 2S)-6a and (S, 2R)-6a (138 mg, yield 98%) for analysis (dr > 99:1). The mixture was purified again by column chromatography on silica gel (DCM/MeOH = 40:1) to givethe pure diastereomer (S, 2S)-6a as a red solid.
Computed Properties
Molecular Weight:230.06
XLogP3:-1
Hydrogen Bond Donor Count:2
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:2
Exact Mass:228.97384
Monoisotopic Mass:228.97384
Topological Polar Surface Area:63.3
Heavy Atom Count:12
Complexity:174
Undefined Atom Stereocenter Count:1
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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α-Amino-3-bromobenzeneacetic acid
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