Butanedioic acid, 2,3-bis[(4-methylbenzoyl)oxy]-, (2S,3S)-, compd. with 4-[(1S)-4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile (1:2)

CAS Registry Number®

128173-53-5

CAS Name

Butanedioic acid, 2,3-bis[(4-methylbenzoyl)oxy]-, (2S,3S)-, compd. with 4-[(1S)-4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile (1:2)

Molecular Formula

C20H23FN2O2.1/2C20H18O8

Cite this Page

Butanedioic acid, 2,3-bis[(4-methylbenzoyl)oxy]-, (2S,3S)-, compd. with 4-[(1S)-4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile (1:2).   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=128173-53-5 (retrieved 2024-11-25) (CAS RN: 128173-53-5).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Compound Properties

  • Melting Point (1)

    134-135 °C

Source(s)

Other Names and Identifiers

InChI

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-/m00/s1

InChIKey

InChIKey=IRRGXFHCQREYSA-PYSKRNCFSA-N

SMILES

[C@@](CCCN(C)C)(O)(C1=C(CO)C=C(C#N)C=C1)C2=CC=C(F)C=C2.[C@@H]([C@H](OC(=O)C1=CC=C(C)C=C1)C(O)=O)(OC(=O)C2=CC=C(C)C=C2)C(O)=O

Canonical SMILES

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

Other Names for this Substance

  • Butanedioic acid, 2,3-bis[(4-methylbenzoyl)oxy]-, (2S,3S)-, compd. with 4-[(1S)-4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile (1:2)
  • Benzonitrile, 4-[4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)-, (S)-, (2S,3S)-2,3-bis[(4-methylbenzoyl)oxy]butanedioate (2:1) (salt)
  • (1S)-4-[4-(Dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile hemi-(+)-di(p-toluoyl)tartrate

Deleted or Replaced CAS Registry Numbers

2173060-39-2

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