CAS Registry Number®
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
Compound Properties
-
Melting Point (1)
134-135 °C
Source(s)
- (1) Mital, Alka; Organic Preparations and Procedures International, (2006), 38(4), 423-426, CAplus
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
