CAS 128173-53-5

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Also known as: 128173-53-5, Escitalopram related compound a, Citadiol hemidtta, (s,s,s)-, 9nth34fq9r, (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 di-p-tolu

Molecular Formula

C₆₀H₆₄F₂N₄O₁₂

Molecular Weight

1071.2 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. Escitalopram Related Compound A

3. Citadiol Hemidtta, (s,s,s)-

4. 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. (s)-4-[4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)-benzonitrile Di-p-tolu

7. 4-[(1s)-4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile Hemi-(+)-di-p-toluoyltartrate

8. Unii-9nth34fq9r

9. Dtxsid70704881

10. Akos025402256

11. Ac-6936

12. (s)-citadiol Hemi-bis-4-toluoyl-d-tartrate

13. Escitalopram Related Compound A [usp-rs]

14. J-513493

15. Q27272798

16. 4-{4-(dimethylamino)-[(4''-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)}benzonitrile

17. (-)-4-(4-dimethylamino)-1-(4-fluorophenyl)-1-(hydroxybuty)-3-hydroxymethyl)-benzonitrile,hemi D-(+)-di-p-toloyltartaric Acid Salt

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

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 Formula	C₆₀H₆₄F₂N₄O₁₂
Molecular Weight	1071.2 g/mol
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	18
Rotatable Bond Count	23
Exact Mass	1070.44887981 g/mol
Monoisotopic Mass	1070.44887981 g/mol
Topological Polar Surface Area	262 Å²
Heavy Atom Count	78
Formal Charge	0
Complexity	989
Isotope Atom Count	0
Defined Atom Stereocenter Count	4
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	3