161798-01-2

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Also known as: 161798-01-2, Febuxostat impurity 1, Ethyl 2-(3-formyl-4-hydroxyphenyl)-4-methyl thiazole-5-carboxylate, Ethyl2-(3-formyl-4-hydroxyphenyl)-4-methylthiazole-5-carboxylate, Ethyl 2-(3-formyl-4-hydroxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate, 5-thiazolecarboxylic acid, 2-(3-formyl-4-hydroxyphenyl)-4-methyl-, ethyl ester

Molecular Formula

C₁₄H₁₃NO₄S

Molecular Weight

291.32 g/mol

InChI Key

NJRGQNNSIAFIJC-UHFFFAOYSA-N

1 2D Structure

161798-01-2

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

ethyl 2-(3-formyl-4-hydroxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate

2.1.2 InChI

InChI=1S/C14H13NO4S/c1-3-19-14(18)12-8(2)15-13(20-12)9-4-5-11(17)10(6-9)7-16/h4-7,17H,3H2,1-2H3

2.1.3 InChI Key

NJRGQNNSIAFIJC-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCOC(=O)C1=C(N=C(S1)C2=CC(=C(C=C2)O)C=O)C

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 161798-01-2

2. Febuxostat Impurity 1

3. Ethyl 2-(3-formyl-4-hydroxyphenyl)-4-methyl Thiazole-5-carboxylate

4. Ethyl2-(3-formyl-4-hydroxyphenyl)-4-methylthiazole-5-carboxylate

5. Ethyl 2-(3-formyl-4-hydroxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate

6. 5-thiazolecarboxylic Acid, 2-(3-formyl-4-hydroxyphenyl)-4-methyl-, Ethyl Ester

7. Mfcd13194810

8. 2-(3-formyl-4-hydroxyphenyl)-4-methylthiazole-5-carboxylic Acid Ethyl Ester

9. Ec 692-179-2

10. Schembl454793

11. Dtxsid901138017

12. Act06263

13. Bcp23103

14. Zinc39351849

15. Akos015897623

16. Ac-5909

17. Cs-w022643

18. Ds-1887

19. 5-thiazolecarboxylicacid, 2-(3-formyl-4-hydroxyphenyl)-4-methyl-, Ethyl Ester

20. Sy110916

21. Db-002199

22. Am20090757

23. E1394

24. Ft-0657500

25. 798e012

26. Q-103512

27. Ethyl-2-(3-formyl-4-hydroxyphenyl)-4-methyl-5-thiazole Carboxylate

28. Ethyl 2-(3-formyl-4-hydroxyphenyl)-4-methyl Thiazole-5- Carboxylate

29. 2-(3-formyl-4-hydroxyphenyl)-4-methyl-5-thiazolecarboxylic Acid Ethyl Ester

30. 5-thiazolecarboxylic Acid,2-(3-formyl-4-hydroxyphenyl)-4-methyl-,ethyl Ester

2.3 Create Date

2019-01-15

3 Chemical and Physical Properties

Molecular Formula	C₁₄H₁₃NO₄S
Molecular Weight	291.32 g/mol
XLogP3	3.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	5
Exact Mass	291.05652907 g/mol
Monoisotopic Mass	291.05652907 g/mol
Topological Polar Surface Area	105 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	365
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