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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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2,4,5-Trifluorophenyl acetic acid

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CAS Number

209995-38-0

End Use API

Anupam Rasayan India Limited was started in 1976 and we are 36 years old. ISO 9001:2008 and ISO 14001:20...

Anupam Rasayan India Limited was started in 1976 and we are 36 years old. ISO 9001:2008 and ISO 14001:2004 certified chemical company with sound technology, environment consciousness, a rich history of innovation through research, and a total commitment to excellence in quality and customer satisfaction. ARIL is a manufacturer of Specialty Chemicals, with products catering to a plethora of market segments such as Pharmaceuticals, Agrochemicals, Pigments, Dyestuff, Material Sciences and Human Care. Our vision is to exploit to the maximum the potential of our extensive infrastructure and knowledge base, and then go beyond these to explore new horizons. Our objective is to grow exponentially in a multi-faceted manner through our chemistry, our technology and most importantly, through our customer support. ARIL thrives on its strong Research & Development and we have introduced numerous products for the first time in India. Many products have been introduced on an exclusive basis for our customers, for which we have entered into exclusivity agreements.

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