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: C₆₀H₆₄F₂N₄O₁₂

InChI: InChI=1S/C20H23FN2O2.C20H18O8/c1-23(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/h4-9,12,24-25H,3,10-11,14H2,1-2H3;3-10,15-16H,1-2H3,(H,21,22)(H,23,24)/t20-;15-,16-/m00/s1

InChI key: InChIKey=IRRGXFHCQREYSA-PYSKRNCFSA-N

SMILES: N#CC1=CC=C(C(=C1)CO)C(O)(C2=CC=C(F)C=C2)CCCN(C)C.O=C(O)C(OC(=O)C1=CC=C(C=C1)C)C(OC(=O)C2=CC=C(C=C2)C)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)

Escitalopram Related Compound A ((S)-4-[4-dimethylamino-1-(4-fluoropheny)-1-hydroxy-1-butyl]-3-hydroxymethylbenzonitrile hemi(+)-di-toluoyltartrate)

CAS: 128173-53-5

Nitrile function compounds, not elsewhere specified or

• Formula: C₂₀H₂₃FN₂O₂C₂₀H₁₈O₈
• Color and Shape: Powder
• Molecular weight: 342.17436

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)

CAS: 128173-53-5

• Formula: C₄₀H₄₁FN₂O₁₀
• Color and Shape: Solid
• Molecular weight: 728.7593

Escitalopram USP Related Compound A

CAS: 128173-53-5

• Formula: C₂₀H₂₃FN₂O₂C₂₀H₁₈O₈
• Molecular weight: 342.42 0.5*386.36

4-[(1S)-4-(Dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile Hemi-(+)-di-p-toluoyltartrate

CAS: 128173-53-5

• Formula: C₆₀H₆₄F₂N₄O₁₂
• Color and Shape: Neat
• Molecular weight: 1071.18

(S)-4-[4-(Dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)-benzonitrile Di-p-toluoyl-D-tartrate Salt (2:1)

CAS: 128173-53-5

Impurity Escitalopram USP Related Compound A Applications (S)-4-[4-(Dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)-benzonitrile (2S,3S)-2,3-bis[(4-methylbenzoyl)oxy]butanedioate is an impurity in the synthesis …

• Formula: C₆₀H₆₄F₂N₄O₁₂
• Color and Shape: Neat
• Molecular weight: 1071.18

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

CAS: 128173-53-5

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• Formula: C₆₀H₆₄F₂N₄O₁₂
• Purity: Min. 95%
• Color and Shape: White Off-White Powder
• Molecular weight: 1,071.17 g/mol