2-Fluoro-1,4-benzenedicarboxylic acid
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2-Fluoro-1,4-benzenedicarboxylic acid
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CAS No:
3906-87-4
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Formula:
C8H5FO4
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Chemical Name:
2-Fluoro-1,4-benzenedicarboxylic acid
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Synonyms:
1,4-Benzenedicarboxylic acid,2-fluoro-;Terephthalic acid,fluoro-;2-Fluoro-1,4-benzenedicarboxylic acid;Fluoroterephthalic acid;NSC 127031;2-Fluoroterephthalic acid
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CAS No:
2-Fluoro-1,4-benzenedicarboxylic acid Basic Attributes
184.12
184.12
223-464-8
127031
DTXSID50192308
2915900090
2-Fluoro-1,4-benzenedicarboxylic acid Use and Manufacturing
Add 2.2g to 50mL DMF solventInto a 10-mL round-bottom flask purged and maintained with an inert atmosphere of nitrogen was placed a solution of 2-fluorobenzene-1 , 4- dicarboxylic acid (200 mg, 1.086 mmol, 1 equiv), 4-[3-(dimethylamino)propoxy]benzene-1 , 2- diamine (682 mg, 3.258 mmol, 3 equiv) and HATU (1.24 mg, 3.26 mmol, 3 equiv) in anhydrous DMF (5 ml). Then DIEA (702 mg, 5.432 mmol, 5 equiv) was added at rt. The reaction mixture was stirred at room temperature for 12h. The reaction mixture was purified by pre-TLC(MeOH:TEA=100:1 ) to afford desired product N1 , N4-bis([2-amino-4-[3- (dimethylamino)propoxy]phenyl])-2-fluorobenzene-1 , 4-dicarboxamideSynthesis of N1 , N4-bis([2-amino-4-[3-(dimethylamino)propoxy]-5-fluorophenyl])-2- fluorobenzene-1 , 4-dicarboxamide Into a 50-mL of round-bottom flask purged and maintained with an inert atmosphere of nitrogen, was placed a solution of 4-[3-(dimethylamino)propoxy]-5- fluorobenzene-1 , 2-diamine (300 mg, 2.5 equiv), EDCI (304 mg, 3 equiv), HOBT (214 mg, 3 equiv) and 2-fluorobenzene-1 , 4-dicarboxylic acid (97 mg, 1 equiv) in DMF(10 ml). Then TEA (533 mg, 10 equiv) was added at 0C. The resulting solution was stirred at 25C for 16 hours. The crude product was purified by Prep-HPLC. This resulted in N1 , N4-bis([2-amino-4-[3- (dimethylamino)propoxy]-5-fluorophenyl])-2-fluorobenzene-1 , 4-dicarboxamide.
Computed Properties
Molecular Weight:184.12
XLogP3:1.2
Hydrogen Bond Donor Count:2
Hydrogen Bond Acceptor Count:5
Rotatable Bond Count:2
Exact Mass:184.01718680
Monoisotopic Mass:184.01718680
Topological Polar Surface Area:74.6
Heavy Atom Count:13
Complexity:228
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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2-Fluoro-1,4-benzenedicarboxylic acid
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