CAS 128173-53-5

Chemistry, 3 End Use API, 20 Related Intermediates

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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

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Escitalopram Oxalate

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128173-53-5

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(+)-DIPARA TOLOUYL–D-TARTARIC ACI...

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Amara Labs Pvt Ltd is a WHO-GMP certified manufacturing company wholly owned by a team of technocrats wit...

Amara Labs Pvt Ltd is a WHO-GMP certified manufacturing company wholly owned by a team of technocrats with working experience of more than 20 years in Multi-Nationals Companies like Mylan and Cipla. We offer Active Pharmaceutical Ingredients, custom synthesis for Domestic, Intermediates for regulated markets with a key focus on new molecules. The manufacturing facility for production is equipped with an ability of producing Active Pharmaceutical Ingredients(API’s) in cGMP standards, with additional facilities of Pilot Plant with a full suite for scaling up and validation of new molecules

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128173-53-5

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(-)-4-(4-Dimethylamino)-1-(4-fluoro...

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Founded in 1986, Kekule has developed from a manufacturer of few molecules to a preferred vendor for many...

Founded in 1986, Kekule has developed from a manufacturer of few molecules to a preferred vendor for many complex molecules requiring multistage synthesis. Working with customers across the world, Kekule has always leveraged its strengths in basic chemistry as well as chemical engineering to deliver high quality APIs and Intermediates in time and at competitive prices. Our value based approach to business has been a foundation for a mutually beneficial long term relationship with our customers. Our employees, technology and infrastructure match the highest international standards.

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Smilax Laboratories Limited is a research-driven, vertically integrated pharmaceutical company manufactur...

Smilax Laboratories Limited is a research-driven, vertically integrated pharmaceutical company manufacturing Active Pharmaceutical Ingredients, API Intermediates and NDDS/Pellets for the generics market across the world. Set up in 2005, Smilax has emerged a reliable supplier of generic products in the global market today. Set up in 2005, Smilax has emerged a reliable supplier of generic products in the global market today.Set up in 2005, Smilax has emerged a reliable supplier of generic products in the global market today. Smilax manufactures APIs and API Intermediates at its state-of-the-art manufacturing facilities located at Hyderabad, Telangana and Visakhapatnam, Andhra Pradesh, India. Supported by a highly qualified and competent technical team, and endowed with strengths in research and development, Smilax continues to expand its presence in the world of pharmaceuticals.

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