488787-59-3

Basic information

• Product Name: (-)-4-[4-(Dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile
• Synonyms: (S)-4-(4-(DiMethylaMino)-1-(4-fluorophenyl)-1-hydroxybutyl)-3-(hydroxyMethyl)benzonitrile;(S)-4-[4-(Dimethylamino)-1-(4-fluorophenyl)-1-hydroxy-1-butyl]-3-(hydroxymethyl)benzonitrile;(S)-Citadiol;Benzonitrile, 4-[(1S)-4-(diMethylaMino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxyMethyl)-;EscitalopraM interMediate B;4-[(1S)-4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)Benzonitrile;-1-hydroxybutyl);-4-(4-(Dimethylamino)
• CAS NO: 488787-59-3
• Molecular Formula: C₂₀H₂₃FN₂O₂
• Molecular Weight: 342.41
• EINECS: 430-770-7
• Mol File: 488787-59-3.mol
• Article Data: 19

Chemical Properties

• Boiling Point: 537.2 °C at 760 mmHg
• Flash Point: 278.7 °C
• Appearance: /
• Density: 1.22 g/cm³
• Storage Temp.: Sealed in dry,Room Temperature
• PKA: 12.97±0.29(Predicted)
• CAS DataBase Reference: (-)-4-[4-(Dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile(CAS DataBase Reference)
• NIST Chemistry Reference: (-)-4-[4-(Dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile(488787-59-3)
• EPA Substance Registry System: (-)-4-[4-(Dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile(488787-59-3)

Safety Data

• Hazardous Substances Data: 488787-59-3(Hazardous Substances Data)

Usage

General Description

The chemical compound "(-)-4-[4-(Dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile" belongs to the class of beta-adrenergic blocking agents, commonly known as beta blockers. It is used in the treatment of high blood pressure, angina pectoris, and certain types of irregular heart rhythms. (-)-4-[4-(Dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile works by blocking the action of adrenaline on the heart and blood vessels, thereby reducing the heart rate and lowering the blood pressure. Additionally, it has been shown to be effective in reducing the risk of recurrent heart attacks and improving survival in patients with heart failure. It is typically administered orally in the form of tablets or capsules. Overall, "(-)-4-[4-(Dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile" is an important medication in the management of cardiovascular diseases.

Upstream product

• 108-05-4 vinyl acetate 
• 103146-25-4 4-[4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile 
• 352-13-6 4-flourophenylmagnesium bromide 
• 128173-53-5 (1S)-4-[4-(dimethylamino)-1-(4'-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile hemi-(+)-di-(p-toluoyl) tartaric acid salt 
• 128173-53-5 4-(4-dimethylamino-1-(4'-fluorophenyl)-1-hydroxybutyl)-3-(hydroxymethyl)-benzonitrile (+)-di-p-toluoyl-D-tartaric acid salt 
• 1370643-24-5 4-(4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl)-3-(tert-butyldimethylsiloxymethyl)benzonitrile 
• 411221-53-9 C₂₀H₂₁FN₂O₂ 
• 448-59-9 tris(4-fluorophenyl)boroxine 
• 190956-77-5 4-chloro-1-(2,4-dichlorophenyl)butan-1-one 
• 260371-16-2 4-(4-fluorobenzoyl)-3-(hydroxymethyl)benzonitrile 
• 19070-16-7 3-(N,N-dimethylamino)propylmagnesium chloride 
• 75-98-9 Trimethylacetic acid 
• 128173-53-5 (S)-4-[4-(dimethylamino)-1-(4'-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile (+)-di-p-toluoyltartaric acid salt 
• 674806-14-5 (S)-(-)-3-(acetoxymethyl)-4-[4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]benzonitrile 

Downstream Products

• 128196-01-0 escitalopram 
• 863116-45-4 succinic acid mono-{5-cyano-2-[(S)-4-dimethylamino-1-(4-fluorophenyl)-1-hydroxybutyl]-benzyl} ester 
• 59729-33-8 1-(3-dimethylamino-propyl)-1-(4-fluoro-phenyl)-1,3-dihydro-isobenzofuran-5-carbonitrile 
• 219861-08-2 escitalopram oxalate 
• 878007-22-8 (S)-(-)-4-[4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxy-1-butyl]-3-(2-nitro-4-chlorophenoxymethyl)benzonitrile hydrochloride 

Relevant articles and documents

Asymmetric synthesizing method of escitalopram intermediate and escitalopram intermediate thereof

The invention discloses an asymmetric synthesizing method of an escitalopram intermediate. The asymmetric synthesizing method comprises the following steps of using a compound (2) and a compound (3) as initial raw materials, and performing asymmetric 1,2-addition reaction, so as to obtain an escitalopram intermediate compound (1), wherein a reaction formula is shown in the description. The asymmetric synthesizing method has the characteristics that the route is novel, the operation is simple and convenient, the synthesizing yield rate is high, the product purity is good, the raw materials areeasy to obtain, the price is low, the asymmetric synthesizing method is suitable for industrialized production, and the like; the synthesized escitalopram intermediate can provide an intermediate rawmaterial for the preparation of escitalopram.

PRODUCTION METHOD OF (1S)-1-[3-(DIMETHYLAMINO)PROPYL]-1-(4-FLUOROPHENYL)-1,3-DIHYDROISOBENZOFURAN-5-CARBONITRILE OXALATE

PROBLEM TO BE SOLVED: To provide a (1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydroisobenzofuran-5-carbonitrile (escitalopram) oxalate having extremely high optical purity and extremely little residual solvent. SOLUTION: The following production method is used: (1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydroisobenzofuran-5-carbonitrile oxalate, by 1 part by mass, is dissolved and heated in an organic solvent containing 8-15 parts by volume of ethanol, then the solution is cooled at a rate of at least 25°C/h or more to crystallize so as to obtain the oxalate as a crystallized product. SELECTED DRAWING: None COPYRIGHT: (C)2018,JPOandINPIT

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