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CAS 769195-26-8

Chemistry, 2 End Use API, 53 Related Intermediates

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Also known as: 769195-26-8, 3-oxo-4-(2,4,5-trifluoro-phenyl)-butyric acid methyl ester, Sitagliptin impurity 12, Methyl 3-oxo-4-(245-trifluorophenyl)butanoate, Schembl725284, Amy8922

Molecular Formula

C₁₁H₉F₃O₃

Molecular Weight

246.18 g/mol

InChI Key

XDQLWVSUKUDAEO-UHFFFAOYSA-N

1 2D Structure

CAS 769195-26-8

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

methyl 3-oxo-4-(2,4,5-trifluorophenyl)butanoate

2.1.2 InChI

InChI=1S/C11H9F3O3/c1-17-11(16)4-7(15)2-6-3-9(13)10(14)5-8(6)12/h3,5H,2,4H2,1H3

2.1.3 InChI Key

XDQLWVSUKUDAEO-UHFFFAOYSA-N

2.1.4 Canonical SMILES

COC(=O)CC(=O)CC1=CC(=C(C=C1F)F)F

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 769195-26-8

2. 3-oxo-4-(2,4,5-trifluoro-phenyl)-butyric Acid Methyl Ester

3. Sitagliptin Impurity 12

4. Methyl 3-oxo-4-(245-trifluorophenyl)butanoate

5. Schembl725284

6. Amy8922

7. Dtxsid20652348

8. Bcp13457

9. Mfcd09833197

10. Zinc22010197

11. Akos015855345

12. Ds-15574

13. Cs-0101388

14. Ft-0651720

15. Methyl 4-(2,4,5-trifluorophenyl)acetoacetate

16. I10027

17. Methyl3-oxo-4-(2,4,5-trifluorophenyl)butanoate

18. 195t268

19. A838895

20. 2,4,5-trifluoro-?-oxo-benzenebutanoic Acid Methyl Ester

21. 2,4,5-trifluoro-beta-oxo-benzenebutanoic Acid Methyl Ester

22. 3-oxo-4-(2,4,5-trifluorophenyl)butanoic Acid Methyl Ester

23. 4-(2,4,5-trifluorophenyl)-3-oxobutanoic Acid Methyl Ester

2.3 Create Date

2009-05-28

3 Chemical and Physical Properties

Molecular Formula	C₁₁H₉F₃O₃
Molecular Weight	246.18 g/mol
XLogP3	1.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	5
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	43.4
Heavy Atom Count	17
Formal Charge	0
Complexity	296
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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CAS Number

486460-00-8

End Use API

Sitagliptin Phosphate

About the Company

We specialize in the supply of API and API related intermediates and services. A significant part of our ...

We specialize in the supply of API and API related intermediates and services. A significant part of our business comes from the process/production development tailored to our customers' requirement.We see our core-value in our top-of-the-rank R&D capabilities, strict quality system, fast communication with accuracy and 15years of continued dedication to pharmaceutical and chemical industries.We take pride in the long term partnership with our reputed customers, and feel truly fortunate to work with mutual and respect. We constantly strive to keep up with their ever increasing expectation, to ensure we are worthy of their trust and reliance.

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