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))

(S)-4-4-(Dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl-3-(hydroxymethyl)-benzonitrile Di-p-toluoyl-D-tartrate Salt (2:1) structure
128173-53-5 structure
Product Name:(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
MF:C60H64F2N4O12
MW:1071.16658401489
MDL:MFCD11865143
CID:63926
PubChem ID:53486276
Update Time:2025-04-18

(S)-4-4-(Dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl-3-(hydroxymethyl)-benzonitrile Di-p-toluoyl-D-tartrate Salt (2:1) Chemical and Physical Properties

Names and Identifiers

    • (-)-4-(4-Dimethylamino)-1-(4-fluorophenyl)-1-(hydroxybuty)-3-hydroxymethyl)-benzonitrile hemi D-(+)-di-p-toloyltartaric acid salt
    • (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)
    • AC-6936
    • 4-[(1S)-4-(Dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile Hemi-(+)-di-p-toluoyltartrate
    • (2S,3S)-2,3-Bis[(4-methylbenzoyl)oxy]butanedioic acid--4-[(1S)-4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile (1/2)
    • UNII-9NTH34FQ9R
    • Citadiol hemidtta, (S,S,S)-
    • Citadiol hemi-bis-4-toluoyl-D-tartrate, (S)-
    • (S)-citadiol hemi-bis-4-toluoyl-D-tartrate
    • (2S,3S)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;4-[(1S)-4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile
    • 128173-53-5
    • AKOS025402256
    • J-513493
    • Q27272798
    • DTXSID70704881
    • 9NTH34FQ9R
    • 4-(4-Dimethylamino)-1-(4-Fluorophenyl)-1-(hydroxy-buty)-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
    • (S)-4-[4-(Dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)-benzonitrile Di-p-tolu
    • (S)-4-4-(Dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl-3-(hydroxymethyl)-benzonitrile Di-p-toluoyl-D-tartrate Salt (2:1)
    • MDL： MFCD11865143
    • 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
    • InChI Key： XADVDTANOZJZTP-XZWFXUMZSA-N
    • SMILES： FC1C=CC(=CC=1)[C@](C1C=CC(C#N)=CC=1CO)(CCCN(C)C)O.FC1C=CC(=CC=1)[C@](C1C=CC(C#N)=CC=1CO)(CCCN(C)C)O.O(C(C1C=CC(C)=CC=1)=O)[C@H](C(=O)O)[C@@H](C(=O)O)OC(C1C=CC(C)=CC=1)=O

Computed Properties

  • Exact Mass: 1070.45000
  • Monoisotopic Mass: 1070.449
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 6
  • Hydrogen Bond Acceptor Count: 18
  • Heavy Atom Count: 78
  • Rotatable Bond Count: 23
  • Complexity: 989
  • Covalently-Bonded Unit Count: 3
  • Defined Atom Stereocenter Count: 4
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Topological Polar Surface Area: 262A^2
  • Surface Charge: 0
  • Tautomer Count: 6
  • XLogP3: nothing

Experimental Properties

  • Melting Point: 134-135 oC
  • PSA: 262.18000
  • LogP: 7.75836

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

  • Hazardous Material transportation number：NONH for all modes of transport

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

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

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