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CAS 128173-53-5
PharmaCompass
CAS 128173-53-5
Also known as: 128173-53-5, (-)-4-(4-dimethylamino)-1-(4-fluorophenyl)-1-(hydroxybuty)-3-hydroxymethyl)-benzonitrile hemi d-(+)-di-p-toloyltartaric acid salt, Escitalopram related compound a, Unii-9nth34fq9r, (2s,3s)-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-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile hemi-(+)-di-p-toluoyltartrate
Molecular Formula
C60H64F2N4O12
Molecular Weight
1071.185  g/mol
InChI Key
XADVDTANOZJZTP-XZWFXUMZSA-N
FDA UNII
9NTH34FQ9R

1 2D Structure

CAS 128173-53-5

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
(2S,3S)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;4-[(1S)-4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile
2.1.2 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
2.1.3 InChI Key
XADVDTANOZJZTP-XZWFXUMZSA-N
2.1.4 Canonical SMILES
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
2.1.5 Isomeric SMILES
CC1=CC=C(C=C1)C(=O)O[C@@H]([C@@H](C(=O)O)OC(=O)C2=CC=C(C=C2)C)C(=O)O.CN(C)CCC[C@](C1=CC=C(C=C1)F)(C2=C(C=C(C=C2)C#N)CO)O.CN(C)CCC[C@](C1=CC=C(C=C1)F)(C2=C(C=C(C=C2)C#N)CO)O
2.2 Other Identifiers
2.2.1 UNII
9NTH34FQ9R
2.3 Synonyms
2.3.1 Depositor-Supplied Synonyms

1. 128173-53-5

2. (-)-4-(4-dimethylamino)-1-(4-fluorophenyl)-1-(hydroxybuty)-3-hydroxymethyl)-benzonitrile Hemi D-(+)-di-p-toloyltartaric Acid Salt

3. Escitalopram Related Compound A

4. Unii-9nth34fq9r

5. (2s,3s)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic Acid;4-[(1s)-4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile

6. 4-[(1s)-4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile Hemi-(+)-di-p-toluoyltartrate

7. 9nth34fq9r

8. Dtxsid70704881

9. Escitalopram Usp Related Compound A

10. Akos025402256

11. Ac-6936

12. An-9492

13. Ft-0772778

14. J-513493

15. (2s,3s)-2,3-bis(4-methylbenzoyloxy)butanedioic Acid; Bis(4-[(1s)-4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile)

16. (2s,3s)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic Acid--4-[(1s)-4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile (1/2)

17. (2s,3s)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic Acid; 4-[(1s)-4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxy-butyl]-3-(hydroxymethyl)benzonitrile

18. (s)-4-[4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile (2s,3s)-2,3-bis[(4-methylbenzoyl)oxy]butanedioate (2:1)

19. 4-(4-dimethylamino)-1-(4-fluorophenyl)-1-(hydroxy-buty)-3-hydroxymethyl)-benzonitrile Hemi D-(+)-di-p-toloyltartaric Acid Salt

2.4 Create Date
2011-11-16
3 Chemical and Physical Properties
Molecular Weight 1071.185 g/mol
Molecular Formula C60H64F2N4O12
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count18
Rotatable Bond Count23
Exact Mass1070.449 g/mol
Monoisotopic Mass1070.449 g/mol
Topological Polar Surface Area262 A^2
Heavy Atom Count78
Formal Charge0
Complexity989
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count3
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