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CAS 62498-68-4

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5-Isobenzofurancarbonitrile, 1-(4-fluorophenyl)-1,3-dihydro-1-[3-(methylamino)propyl]-, ethanedioate (1:1)

Description:
5-Isobenzofurancarbonitrile, 1-(4-fluorophenyl)-1,3-dihydro-1-[3-(methylamino)propyl]-, ethanedioate (1:1), with CAS number 62498-68-4, is a chemical compound characterized by its complex structure, which includes a bicyclic isobenzofuran moiety and a nitrile functional group. This compound features a 4-fluorophenyl substituent and a 3-(methylamino)propyl chain, contributing to its potential biological activity. The ethanedioate component indicates the presence of a dicarboxylic acid derivative, which may influence its solubility and reactivity. The presence of fluorine in the aromatic ring can enhance lipophilicity and alter the compound's pharmacokinetic properties. As a nitrile, it may exhibit specific reactivity patterns typical of such functional groups, including potential nucleophilic attack. The compound's unique structural features suggest it may have applications in medicinal chemistry, particularly in the development of pharmaceuticals targeting various biological pathways. However, detailed studies on its biological activity, toxicity, and environmental impact would be necessary to fully understand its characteristics and potential uses.
Formula:C19H19FN2O·C2H2O4
InChI:InChI=1S/C19H19FN2O.C2H2O4/c1-22-10-2-9-19(16-4-6-17(20)7-5-16)18-8-3-14(12-21)11-15(18)13-23-19;3-1(4)2(5)6/h3-8,11,22H,2,9-10,13H2,1H3;(H,3,4)(H,5,6)
InChI key:InChIKey=KIBDQJQSZZNPGM-UHFFFAOYSA-N
SMILES:C(CCNC)C1(C=2C(CO1)=CC(C#N)=CC2)C3=CC=C(F)C=C3.C(C(O)=O)(O)=O
Synonyms:
  • 1-[3-(Methylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydroisobenzofuran-5-carbonitrile oxalate (1:1)
  • 5-Isobenzofurancarbonitrile, 1-(4-fluorophenyl)-1,3-dihydro-1-[3-(methylamino)propyl]-, ethanedioate (1:1)
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