912452-31-4

Basic information

• Product Name: 4-[(1S)-(4-Dimethylamino)-1-(4-fluotophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile (2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid
• Synonyms: 4-[(1S)-(4-dimethylamino)-1-(4-fluotophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile 1/2(+)-Di-1,4-toluoyl-D-tartaric acid;4-[(1S)-(4-Dimethylamino)-1-(4-fluotophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile (2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;4-[(1S)-(4-dimethylamino)-1-(4-fluotophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile (2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid (2:1)
• CAS NO: 912452-31-4
• Molecular Formula: C20H23FN2O2.C20H18O8
• Molecular Weight: 728.766
• Mol File: 912452-31-4.mol
• Article Data: 17

Chemical Properties

• Appearance: /
• CAS DataBase Reference: 4-[(1S)-(4-Dimethylamino)-1-(4-fluotophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile (2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid(CAS DataBase Reference)
• NIST Chemistry Reference: 4-[(1S)-(4-Dimethylamino)-1-(4-fluotophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile (2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid(912452-31-4)
• EPA Substance Registry System: 4-[(1S)-(4-Dimethylamino)-1-(4-fluotophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile (2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid(912452-31-4)

Safety Data

• Hazardous Substances Data: 912452-31-4(Hazardous Substances Data)

Usage

General Description

The chemical "4-[(1S)-(4-Dimethylamino)-1-(4-fluotophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile" is a compound with molecular formula C24H25FNO2 and is commonly used in the pharmaceutical industry. It is a chiral molecule with a specific arrangement of its substituents, and it has potential applications in drug development and medicinal chemistry. On the other hand, "(2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid" is a dicarboxylic acid compound with molecular formula C20H18O8 and is utilized as a reagent in organic synthesis and chemical reactions. Both of these chemicals have distinct structures and properties, and they are important in their respective fields due to their potential applications in drug formulation and chemical synthesis.

Upstream product

• 32634-68-7 (2S,3S)-di-4-toluoyltartaric acid 
• 103146-25-4 4-[4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile 
• 19070-16-7 3-(N,N-dimethylamino)propylmagnesium chloride 
• 352-13-6 4-flourophenylmagnesium bromide 
• 82104-74-3 1-oxo-1,3-dihydro-isobenzofuran-5-carbonitrile 
• 103146-26-5 4-(4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl)-3-(hydroxymethyl)benzonitrile hydrobromide 
• 32634-66-5 Di-p-toluoyl-L-tartaric acid 
• 128196-01-0 escitalopram 
• 5407-04-5 3-(dimethylamino)propyl chloride hydrochloride 
• 460-00-4 1-Bromo-4-fluorobenzene 
• 717133-32-9 (+/-)-4-[4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)-benzonitrile, oxalate 

Relevant articles and documents

PROCESS FOR PRODUCING HYDROBROMIDE OF DIOL COMPOUND

PROBLEM TO BE SOLVED: To provide a method for producing 4-[4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)-benzonitrile hydrobromide with a high purity and a high isolation yield. SOLUTION: Provided is a process for producing 4-[4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)-benzonitrile hydrobromide characterized in bringing 4-[4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)-benzonitrile and hydrogen bromide into contact in a mixed solvent of an ester-based solvent and water. SELECTED DRAWING: None COPYRIGHT: (C)2019,JPOandINPIT

PROCESS FOR PRODUCING (1S)-4-[4-(DIMETHYLAMINO)-1-(4'-FLUOROPHENYL)-1-HYDROXYBUTYL]-3-(HYDROXYMETHYL)-BENZONITRILE HEMI(+)-DI-(p-TOLUOYL) TARTARIC ACID SALT, AND PROCESS FOR PRODUCING (1S)-1-[3-(DIMETHYLAMINO)PROPYL]-1-(4-FLUOROPHENYL)-1,3-DIHYDRO-ISOBENZOFURAN-5-CARBO-NITRILE AND SALT THEREOF USING SAID TARTARIC ACID SALT

PROBLEM TO BE SOLVED: To provide a production process in which (1S)-4-[4-(dimethylamino)-1-(4'-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)-benzonitrile hemi(+)-di-(p-toluoyl) tartaric acid salt that has extremely high chemical purity and optical purity is obtained in high yield. SOLUTION: Provided is a production process characterized in producing a tartaric acid salt as a crystallized product by reacting racemate 4-[4-(dimethylamino)-1-(4'-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)-benzonitrile with (+)-di-(p-toluoyl) tartaric acid to yield (1S)-4-[4-(dimethylamino)-1-(4'-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)-benzonitrile hemi(+)-di-(p-toluoyl) tartaric acid salt and followed by carrying out crystallization of the tartaric acid salt with a solvent containing 1-butanol. SELECTED DRAWING: None COPYRIGHT: (C)2018,JPO&INPIT

PRODUCTION METHOD OF S-4-[4-(DIMETHYLAMINO)-1-(4'-FLUOROPHENYL)-1-HYDROXYBUTYL]-3-(HYDROXYMETHYL)-BENZONITRILE, AND PRODUCTION METHOD OF (1S)-1-[3-(DIMETHYLAMINO)PROPYL]-1-(4-FLUOROPHENYL)-1,3-DIHYDROISOBENZOFURAN-5-CARBONITRILE AND SALT THEREOF USING THE COMPOUND

PROBLEM TO BE SOLVED: To provide a (1S)-4-[4-(dimethylamino)-1-(4'-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)-benzonitrile having extremely high chemical purity and optical purity, and escitalopram having extremely high optical purity and its salt obtained from the above compound. SOLUTION: The following production method is used: (1S)-4-[4-(dimethylamino)-1-(4'-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)-benzonitrile hemi(+)-di-(p-toluoyl) tartrate is made to react in a solvent comprising at least one sparingly water-soluble organic solvent selected from the group consisting of aromatic hydrocarbons and halogenated hydrocarbons, and water so as to obtain an educt of the tartrate. SELECTED DRAWING: None COPYRIGHT: (C)2018,JPOandINPIT