CAS 769195-26-8 manufacturers and suppliers on PharmaCompass

PharmaCompass

Chemistry

Click the arrow to open the dropdown
read-moreClick the button for full data set
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

CAS 769195-26-8
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 Weight 246.18 g/mol
Molecular Formula C11H9F3O3
XLogP31.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Exact Mass g/mol
Monoisotopic Mass g/mol
Topological Polar Surface Area43.4
Heavy Atom Count17
Formal Charge0
Complexity296
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

Upload your portfolio for free, ask us

END USE APIs

read-more
read-more
Ask Us for Pharmaceutical Supplier and Partner
Ask Us, Find A Supplier / Partner
No Commissions, No Strings Attached, Get Connected for FREE

What are you looking for?

How can we help you?

The request can't be empty

Please read our Privacy Policy carefully

You must agree to the privacy policy

The name can't be empty
The company can't be empty.
The email can't be empty Please enter a valid email.
The mobile can't be empty