CAS 769195-26-8

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2 End Use APIs
53 Related Intermediates

Chemistry

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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