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CAS 128173-53-5

:

(-)-4-(4-Dimethylamino)-1-(4-fluorophenyl)-1-(hydroxybuty)-3-hydroxymethyl)-benzonitrile hemi D-(+)-di-p-toloyltartaric acid salt

Description:
The chemical substance known as "(-)-4-(4-Dimethylamino)-1-(4-fluorophenyl)-1-(hydroxybuty)-3-hydroxymethyl)-benzonitrile hemi D-(+)-di-p-toloyltartaric acid salt" with CAS number 128173-53-5 is a complex organic compound that exhibits characteristics typical of both amines and nitriles. It features a dimethylamino group, which contributes to its basicity and potential for forming hydrogen bonds, enhancing its solubility in polar solvents. The presence of a fluorophenyl group suggests potential for significant electronic effects, influencing its reactivity and interaction with biological targets. The hydroxybutyl and hydroxymethyl groups indicate the compound may have hydrophilic properties, which can affect its pharmacokinetics if used in medicinal applications. Additionally, the salt formation with di-p-toloyltartaric acid suggests enhanced stability and solubility, which are often desirable in pharmaceutical formulations. Overall, this compound's structural complexity and functional groups indicate potential utility in various chemical and biological applications, particularly in the field of medicinal chemistry.
Formula:C20H23FN2O2·C20H18O8
InChI:InChI=1/2C20H23FN2O2.C20H18O8/c2*1-23(2)11-3-10-20(25,17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24;1-11-3-7-13(8-4-11)19(25)27-15(17(21)22)16(18(23)24)28-20(26)14-9-5-12(2)6-10-14/h2*4-9,12,24-25H,3,10-11,14H2,1-2H3;3-10,15-16H,1-2H3,(H,21,22)(H,23,24)/t2*20-;15-,16-/m000/s1
InChI key:InChIKey=IRRGXFHCQREYSA-PYSKRNCFSA-N
SMILES:[C@@](CCCN(C)C)(O)(C1=C(CO)C=C(C#N)C=C1)C2=CC=C(F)C=C2.[C@@H]([C@H](OC(=O)C1=CC=C(C)C=C1)C(O)=O)(OC(=O)C2=CC=C(C)C=C2)C(O)=O
Synonyms:
  • (1S)-4-[4-(Dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile hemi-(+)-di(p-toluoyl)tartrate
  • (S)-4-[4-(Dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)-benzonitrile Di-p-toluoyl-D-tartrate Salt (2:1)
  • (S)-4-[4-(Dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile (2S,3S)-2,3-bis[(4-methylbenzoyl)oxy]butanedioate (2:1)
  • Benzonitrile, 4-[4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)-, (S)-, (2S,3S)-2,3-bis[(4-methylbenzoyl)oxy]butanedioate (2:1) (salt)
  • Butanedioic acid, 2,3-bis[(4-methylbenzoyl)oxy]-, (2S,3S)-, compd. with 4-[(1S)-4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile (1:2)
  • (-)-4-(4-Dimethylamino)-1-(4-fluorophenyl)-1-(hydroxybuty)-3-hydroxymethyl)-benzonitrile hemi D-(+)-di-p-toloyltartaric acid salt
  • (-)-4-(4-Dimethylamino)-1-(4-Fluorophenyl)-1-(Hydroxybuty)-3-Hydroxymethyl)-Benzonitrile Hemi D-(+)-Di-P-Toloyltartaric Acid Salt
  • Escitalopram OxalateD-DTTA
  • 4-[(4-Dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)-benzonitrile D-hemi tartaricacid salt
  • Escitalopram USP Related Compound A as Hemi-di-toluoyltartrate
  • See more synonyms
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