Iol Chemicals And Pharmaceuticals

CAS 272778-12-8

Chemistry, 2 End Use API, 24 Related Intermediates

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Also known as: 272778-12-8, Ezetimibe impurity 9, (4s)-3-[(2r,5s)-2-[(s)-(4-fluoroanilino)-(4-trimethylsilyloxyphenyl)methyl]-5-(4-fluorophenyl)-5-trimethylsilyloxypentanoyl]-4-phenyl-1,3-oxazolidin-2-one, 3-[(2r,5s)-5-(4-fluorophenyl)-2-[(s)-[(4-fluorophenyl(amino)]][4-[trimethylsilyl]-oxy]phenyl]methyl]-1-oxo-5-[(trimethylsily)-oxy]pentyl]-4-phenyl-(4s)-2-oxazolidinone, (4s3-[(2r,5s)-5-(4-fluorophenyl)-2-[(s)-[(4-fluorophenyl)amino][4-[(trimethylsilyl)oxy]phenyl]methyl, 2-oxazolidinone, 3-[(2r,5s)-5-(4-fluorophenyl)-2-[(s)-[(4-fluorophenyl)amino][4-[(trimethylsilyl)oxy]phenyl]methyl]-1-oxo-5-[(trimethylsilyl)oxy]pentyl]-4-phenyl-, (4s)-

Molecular Formula

C₃₉H₄₆F₂N₂O₅Si₂

Molecular Weight

717.0 g/mol

InChI Key

XXMINDVVBVJXLN-GOFGAPPUSA-N

1 2D Structure

CAS 272778-12-8

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(4S)-3-[(2R,5S)-2-[(S)-(4-fluoroanilino)-(4-trimethylsilyloxyphenyl)methyl]-5-(4-fluorophenyl)-5-trimethylsilyloxypentanoyl]-4-phenyl-1,3-oxazolidin-2-one

2.1.2 InChI

InChI=1S/C39H46F2N2O5Si2/c1-49(2,3)47-33-22-14-29(15-23-33)37(42-32-20-18-31(41)19-21-32)34(24-25-36(48-50(4,5)6)28-12-16-30(40)17-13-28)38(44)43-35(26-46-39(43)45)27-10-8-7-9-11-27/h7-23,34-37,42H,24-26H2,1-6H3/t34-,35-,36+,37-/m1/s1

2.1.3 InChI Key

XXMINDVVBVJXLN-GOFGAPPUSA-N

2.1.4 Canonical SMILES

C[Si](C)(C)OC1=CC=C(C=C1)C(C(CCC(C2=CC=C(C=C2)F)O[Si](C)(C)C)C(=O)N3C(COC3=O)C4=CC=CC=C4)NC5=CC=C(C=C5)F

2.1.5 Isomeric SMILES

C[Si](C)(C)OC1=CC=C(C=C1)[C@H]([C@@H](CC[C@@H](C2=CC=C(C=C2)F)O[Si](C)(C)C)C(=O)N3[C@H](COC3=O)C4=CC=CC=C4)NC5=CC=C(C=C5)F

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 272778-12-8

2. Ezetimibe Impurity 9

3. (4s)-3-[(2r,5s)-2-[(s)-(4-fluoroanilino)-(4-trimethylsilyloxyphenyl)methyl]-5-(4-fluorophenyl)-5-trimethylsilyloxypentanoyl]-4-phenyl-1,3-oxazolidin-2-one

4. 3-[(2r,5s)-5-(4-fluorophenyl)-2-[(s)-[(4-fluorophenyl(amino)]][4-[trimethylsilyl]-oxy]phenyl]methyl]-1-oxo-5-[(trimethylsily)-oxy]pentyl]-4-phenyl-(4s)-2-oxazolidinone

5. (4s3-[(2r,5s)-5-(4-fluorophenyl)-2-[(s)-[(4-fluorophenyl)amino][4-[(trimethylsilyl)oxy]phenyl]methyl

6. 2-oxazolidinone, 3-[(2r,5s)-5-(4-fluorophenyl)-2-[(s)-[(4-fluorophenyl)amino][4-[(trimethylsilyl)oxy]phenyl]methyl]-1-oxo-5-[(trimethylsilyl)oxy]pentyl]-4-phenyl-, (4s)-

7. Schembl10045761

8. Amy19273

9. Mfcd08460200

10. Akos015896148

11. Zinc169745518

12. Ds-17844

13. Cs-0158135

14. I11556

15. 778o128

16. A818989

17. (4s)-3-[(2r,5s)-5-(4-fluorophenyl)-2-[(s)-[(4-fluorophenyl)amino]-(4-trimethylsilyloxyphenyl)methyl]-5-trimethylsilyloxy-pentanoyl]-4-phenyl-1,3-oxazolidin-2-one

18. (4s3-[(2r,5s)-5-(4-fluorophenyl)-2-[(s)-[(4-fluorophenyl)amino][4-[(trimethylsilyl)oxy]phenyl]methyl]-1-oxo-5-[(trimethylsilyl)oxy]pentyl]-4-phenyl-2-oxazolidinone

19. (s)-3-((2r,5s)-5-(4-fluorophenyl)-2-((s)-((4-fluorophenyl)amino)(4-((trimethyl Silyl)oxy)phenyl)methyl)-5-((trimethyl Silyl)oxy)pentanoyl)-4-phenyloxazolidin-2-one

20. 2-oxazolidinone, 3-[(2r,5s)-5-(4-fluorophenyl)-2-[(s)-[(4-fluorophenyl)amino][4-[(trimethylsilyl)oxy]phenyl]methyl]-1-oxo-5-[(trimethylsilyl)oxy]pentyl]-4-phenyl

21. 2-oxazolidinone,3-[(2r,5s)-5-(4-fluorophenyl)-2-[(s)-[(4-fluorophenyl)amino][4-[(trimethylsilyl)oxy]phenyl]methyl]-1-oxo-5-[(trimethylsilyl)oxy]pentyl]-4-phenyl-,(4s)-

2.3 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₃₉H₄₆F₂N₂O₅Si₂
Molecular Weight	717.0 g/mol
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	14
Exact Mass	716.29133197 g/mol
Monoisotopic Mass	716.29133197 g/mol
Topological Polar Surface Area	77.1 Å²
Heavy Atom Count	50
Formal Charge	0
Complexity	1080
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	1

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IOL Chemicals is an innovation-driven bulk drug, Intermediate and Specialty Chemicals company.

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(s)-(+)-4-phenyl-2-oxazolidinone

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CAS Number

99395-88-7

End Use API

Ezetimibe

About the Company

With a history spanning over three decades, IOL Chemicals and Pharmaceuticals Limited is an innovation-dr...

With a history spanning over three decades, IOL Chemicals and Pharmaceuticals Limited is an innovation-driven company that specializes in bulk drugs, intermediates and specialty chemicals. As an API-based company, IOL Chemicals has substantial manufacturing capacities that provide economies of scale and cost advantages. It also has extensive expertise in specialty chemicals. IOL Chemicals’ API portfolio includes various therapeutic categories such as pain management, anti-diabetic, anti-hypertensive and anti-convulsant. IOL Chemicals is a backward-integrated company that produces all intermediates and key starting materials for ibuprofen.