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(S)-4-[4-(Dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)-benzonitrile Di-p-toluoyl-D-tartrate Salt (2:1) | CAS No. 128173-53-5

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

Basic Information

Chemical_Structure_Of
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CAS Number

128173-53-5

Molecular Formula

C60H64F2N4O12

Molecular Weight

1071.2 g/mol

AD

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids
Basic Chemical Raw Materials Organic Chemicals Esters
Basic Chemical Raw Materials Organic Chemicals Ethers
Basic Chemical Raw Materials Organic Chemicals Nitriles
Fine Chemicals Dyes and Pigments Organic Dyes
Fine Chemicals Surfactants Anionic Surfactants
Fine Chemicals Specialty Chemicals UV Stabilizers
Agricultural Chemicals Pesticides Herbicides

Basic Physical Properties

Melting Point

134-135 ºC

SMILES

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CC1=CC=C(C=C1)C(=O)OC(C(C(=O)O)OC(=O)C2=CC=C(C=C2)C)C(=O)O.CN(C)CCCC(C1=CC=C(C=C1)F)(C2=C(C=C(C=C2)C#N)CO)O.CN(C)CCCC(C1=CC=C(C=C1)F)(C2=C(C=C(C=C2)C#N)CO)O

InChI

InChI=1S/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

InChIKey

XADVDTANOZJZTP-XZWFXUMZSA-N

LogP

7.75836

Complexity

989

Synonyms & References

English

  • (S)-4-[4-(Dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)-benzonitrile Di-p-tolu
  • (2S,3S)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;4-[(1S)-4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile
  • Q27272798
  • DTXSID70704881
  • AC-6936
  • UNII-9NTH34FQ9R
  • 4-(4-Dimethylamino)-1-(4-Fluorophenyl)-1-(hydroxy-buty)-3-hydroxymethyl)-benzonitrile hemi d-(+)-di-p-toloyltartaric acid salt
  • J-513493
  • (2S,3S)-2,3-Bis[(4-methylbenzoyl)oxy]butanedioic acid--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
  • Citadiol hemi-bis-4-toluoyl-D-tartrate, (S)-
  • 128173-53-5
  • (-)-4-(4-Dimethylamino)-1-(4-fluorophenyl)-1-(hydroxybuty)-3-hydroxymethyl)-benzonitrile,hemi D-(+)-di-p-toloyltartaric acid salt
  • Citadiol hemidtta, (S,S,S)-
  • (S)-citadiol hemi-bis-4-toluoyl-D-tartrate
  • AKOS025402256
  • 9NTH34FQ9R
  • 4-[(1S)-4-(Dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile Hemi-(+)-di-p-toluoyltartrate
  • (S)-4-[4-(Dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile (2S,3S)-2,3-bis[(4-methylbenzoyl)oxy]butanedioate (2:1)
  • (-)-4-(4-DIMETHYLAMINO)-1-(4-FLUOROPHENYL)-1-(HYDROXYBUTY)-3-HYDROXYMETHYL)-BENZONITRILE HEMI D-(+)-DI-P-TOLOYLTARTARIC...
  • (2S,3S)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid,4-[(1S)-4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile
  • (S)-4-[4-(DiMethylaMino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxyMethyl)-benzonitrile (2S,3S)-2,3-bis[(4-Methylbenzoyl)oxy]butanedioate
  • (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-hydroxymethylbenzonitrile hemi(+)-di-toluoyltartrate
  • Escitalopram OxalateD-DTTA
  • EscitalopraM Related CoMpound A
  • Escitalopram USP Related Compound A
  • 4-{4-(Dimethylamino)-[(4'-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)}benzonitrile
  • (-)-4-(4-Dimethylamino)-1-(4-fluorophenyl)-1-(hydroxybutyl)-3-hydroxymethyl)-benzonitrile hemi D-(+)-di-p-toloyltartaric acid salt
  • (+)-Dipara tolouyl–d-tartaric acid salt of 4-[(4'-DiMethyl aMino)-1-(4"-fluorophenyl)-1-hydroxy butyl]-3-(hydroxy Methyl) benzonitrile
  • Escitalopram Related Compound A (10 mg) ((-) 4-[(4-dimethylamino)-1-(4-fluorophenyl)-1-(hydroxybutyl)]-3-(hydroxymethyl) benzonitrile)

MDL Number

MFCD11865143

FAQ

What are the physical and chemical properties of (S)-4-[4-(Dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)-benzonitrile Di-p-toluoyl-D-tartrate Salt (2:1) (CAS: 128173-53-5)?
This compound is a crystalline salt with a high melting point. Its molecular weight is approximately 1044.4 g/mol. It has low solubility in water but good solubility in organic solvents. Chemically, it is relatively stable but can react with strong acids or bases. It is often used in pharmaceutical applications due to its specific chemical structure.

How is (S)-4-[4-(Dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)-benzonitrile Di-p-toluoyl-D-tartrate Salt (2:1) (CAS: 128173-53-5) typically synthesized?
This compound is typically synthesized via a multistep process involving alkylation, amination, and esterification. The key steps include the reaction of 4-fluorophenylacetic acid with dimethylamine, followed by coupling with a hydroxybutyric acid derivative. The final step involves complexation with di-p-toluoyl-D-tartrate to form the salt. This process requires careful control of pH and temperature to achieve high yield and selectivity.

What industries use (S)-4-[4-(Dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)-benzonitrile Di-p-toluoyl-D-tartrate Salt (2:1) (CAS: 128173-53-5)?
This compound is primarily used in the pharmaceutical industry due to its biological activity. It may also be used in the development of sensors and semiconductors, particularly in applications requiring specific functional groups or molecular structures. Its use in polymer science is less common but possible for specialized applications.

What precautions should be taken when handling (S)-4-[4-(Dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)-benzonitrile Di-p-toluoyl-D-tartrate Salt (2:1) (CAS: 128173-53-5)?
When handling this compound, it is important to use appropriate personal protective equipment (PPE), including gloves, safety goggles, and lab coat. Work should be conducted in a well-ventilated area or a fume hood to minimize inhalation risks. Spills should be cleaned up using appropriate absorbents, and the area should be ventilated. Always refer to the Safety Data Sheet (SDS) for detailed handling and disposal instructions.

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Supplier Information

(S)-4-[4-(Dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)-benzonitrile Di-p-toluoyl-D-tartrate Salt (2:1) — Hubei Chenghai Chemical Co., Ltd.

Hubei Chenghai Chemical Co., Ltd.

CAS Number: 128173-53-5

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

HuBeiAnAo Biotechnology Co Ltd

CAS Number: 128173-53-5

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

HuBeiMoDe Chemical Co Ltd

CAS Number: 128173-53-5

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(S)-4-[4-(Dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)-benzonitrile Di-p-toluoyl-D-tartrate Salt (2:1) — Hubei Dahao Chemical Co., Ltd.

Hubei Dahao Chemical Co., Ltd.

CAS Number: 128173-53-5

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ShenZhenShiHengFengMoDa Chemical Co Ltd

CAS Number: 128173-53-5

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(S)-4-[4-(Dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)-benzonitrile Di-p-toluoyl-D-tartrate Salt (2:1) — Henan Yukan Zhuning Import and Export Co., Ltd.

Henan Yukan Zhuning Import and Export Co., Ltd.

CAS Number: 128173-53-5

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HuBeiXinGongLi Chemical Co Ltd

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Red Peak Herbal Medicine Technology Development Co., Ltd.

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Hangzhou Yaorieyicheng Biopharmaceutical Co., Ltd.

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Hubei Tuopan Chemical Co., Ltd.

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

HuBeiBaiDuHuaXue Co Ltd

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JuShengHuaXueYanJiuYuan

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