Cas no 912452-31-4 (4-(1S)-(4-Dimethylamino)-1-(4-fluotophenyl)-1-hydroxybutyl-3-(hydroxymethyl)benzonitrile(2R,3R)-2,3-bis(4-methylbenzoyl)oxybutanedioicacid)

4-(1S)-(4-Dimethylamino)-1-(4-fluotophenyl)-1-hydroxybutyl-3-(hydroxymethyl)benzonitrile(2R,3R)-2,3-bis(4-methylbenzoyl)oxybutanedioicacid structure
912452-31-4 structure
Product Name:4-(1S)-(4-Dimethylamino)-1-(4-fluotophenyl)-1-hydroxybutyl-3-(hydroxymethyl)benzonitrile(2R,3R)-2,3-bis(4-methylbenzoyl)oxybutanedioicacid
CAS No:912452-31-4
MF:C40H41FN2O10
MW:728.759355306625
CID:69450
PubChem ID:90478001
Update Time:2025-04-18

4-(1S)-(4-Dimethylamino)-1-(4-fluotophenyl)-1-hydroxybutyl-3-(hydroxymethyl)benzonitrile(2R,3R)-2,3-bis(4-methylbenzoyl)oxybutanedioicacid Chemical and Physical Properties

Names and Identifiers

    • Intermediates of (S)-Citalopram
    • 4-((1S)-(4-DIMETHYLAMINO)-1-(4-FLUOTOPHENYL)-1-HYDROXYBUTYL)-3-(HYDROXYMETHYL)BENZONITRILE (2R,3R)-2,3-BIS((4-METHYLBEN...
    • 4-[(1S)-(4-Dimethylamino)-1-(4-fluotophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile (2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid
    • 2(+)-Di-1,4-toluoyl-D-tartaric acid
    • 4-[(1S)-(4-dimethylamino)-1-(4-fluotophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile 1
    • 4-[(1S)-(4-dimethylamino)-1-(4-fluotophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile (2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid (2:1)
    • 4-(1S)-(4-Dimethylamino)-1-(4-fluotophenyl)-1-hydroxybutyl-3-(hydroxymethyl)benzonitrile(2R,3R)-2,3-bis(4-methylbenzoyl)oxybutanedioicacid
    • (2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;4-[(1S)-4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile
    • 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
    • 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-/m01/s1
    • InChI Key： IRRGXFHCQREYSA-CXHKBPNVSA-N
    • SMILES： 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: 728.27500
  • Monoisotopic Mass: 728.27452367g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 4
  • Hydrogen Bond Acceptor Count: 13
  • Heavy Atom Count: 53
  • Rotatable Bond Count: 16
  • Complexity: 989
  • Covalently-Bonded Unit Count: 2
  • Defined Atom Stereocenter Count: 3
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Topological Polar Surface Area: 195?2

Experimental Properties

  • PSA: 194.69000
  • LogP: 4.99098

4-(1S)-(4-Dimethylamino)-1-(4-fluotophenyl)-1-hydroxybutyl-3-(hydroxymethyl)benzonitrile(2R,3R)-2,3-bis(4-methylbenzoyl)oxybutanedioicacid Pricemore >>

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4-(1S)-(4-Dimethylamino)-1-(4-fluotophenyl)-1-hydroxybutyl-3-(hydroxymethyl)benzonitrile(2R,3R)-2,3-bis(4-methylbenzoyl)oxybutanedioicacid Related Literature

Related Categories

912452-31-4 (4-(1S)-(4-Dimethylamino)-1-(4-fluotophenyl)-1-hydroxybutyl-3-(hydroxymethyl)benzonitrile(2R,3R)-2,3-bis(4-methylbenzoyl)oxybutanedioicacid) Related Products

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