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2D Structure
Also known as: 99469-99-5, 3-ethoxy-4-ethoxycarbonyl phenylacetic acid, 2-(3-ethoxy-4-(ethoxycarbonyl)phenyl)acetic acid, 3-ethoxy-4-(ethoxycarbonyl)phenylacetic acid, 4-ethoxycarbonyl-3-ethoxyphenylacetic acid, Repaglinide related compound b
Molecular Formula
C13H16O5
Molecular Weight
252.26  g/mol
InChI Key
OTGSESBEJUHCES-UHFFFAOYSA-N
FDA UNII
GG6C71LIOD

1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
2-(3-ethoxy-4-ethoxycarbonylphenyl)acetic acid
2.1.2 InChI
InChI=1S/C13H16O5/c1-3-17-11-7-9(8-12(14)15)5-6-10(11)13(16)18-4-2/h5-7H,3-4,8H2,1-2H3,(H,14,15)
2.1.3 InChI Key
OTGSESBEJUHCES-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CCOC1=C(C=CC(=C1)CC(=O)O)C(=O)OCC
2.2 Other Identifiers
2.2.1 UNII
GG6C71LIOD
2.3 Synonyms
2.3.1 Depositor-Supplied Synonyms

1. 99469-99-5

2. 3-ethoxy-4-ethoxycarbonyl Phenylacetic Acid

3. 2-(3-ethoxy-4-(ethoxycarbonyl)phenyl)acetic Acid

4. 3-ethoxy-4-(ethoxycarbonyl)phenylacetic Acid

5. 4-ethoxycarbonyl-3-ethoxyphenylacetic Acid

6. Repaglinide Related Compound B

7. Ethyl 4-carboxymethyl-2-ethoxybenzoate

8. 2-(3-ethoxy-4-ethoxycarbonylphenyl)acetic Acid

9. Benzeneacetic Acid, 3-ethoxy-4-(ethoxycarbonyl)-

10. [3-ethoxy-4-(ethoxycarbonyl)phenyl]acetic Acid

11. Mfcd08704233

12. Gg6c71liod

13. (3-ethoxy-4-(ethoxycarbonyl)phenyl)acetic Acid

14. 4-carboxymethyl-2-ethoxybenzoic Acid Ethyl Ester

15. 3-ethoxy-4-(ethoxycarbonyl)benzeneacetic Acid

16. 4-ethoxycaybonyl-3-ethoxyphenyiaceticacid

17. Ethyl 4-(carboxymethyl)-2-ethoxybenzoate

18. 2-[3-ethoxy-4-(ethoxycarbonyl)phenyl]acetic Acid

19. Unii-gg6c71liod

20. Ethyl 2-ethoxy-4-carboxymethylbenzoate

21. Repaglinide Related Compound B [usp]

22. Repaglinide Specified Impurity B [ep]

23. Repaglinide Related Compound B Rs [usp]

24. 4-(ethoxycarbonyl)-3-ethoxyphenylacetic Acid

25. Ec 427-630-2

26. Schembl391346

27. Dtxsid80244066

28. Act00935

29. Bcp22607

30. Stl452955

31. Zinc15021196

32. Akos015919544

33. Ps-7455

34. 112gi005

35. 4-ethoxycabonyl-3-ethoxyphenylacetic Acid

36. Sy018590

37. 3-ethoxy-4-ethoxycarbonyl-phenylacetic Acid

38. 3-ethoxy-4-ethoxycarbonyl Phenyl Acetic Acid

39. 3-ethoxy-4-ethoxycarbonyl-phenyl-acetic Acid

40. Am20090698

41. E0928

42. Ft-0649265

43. Ft-0668097

44. Repaglinide Impurity B [ep Impurity]

45. 3-ethoxy-4-(ethoxycarbonyl)phenyl Acetic Acid

46. A24998

47. H11847

48. Repaglinide Related Compound B [usp-rs]

49. 2-(3-ethoxy-4-(ethoxycarbonyl)phenyl)aceticacid

50. 3-ethoxy-4-(ethoxy Carbonyl)-phenyl Acetic Acid

51. 2-(4-(ethoxycarbonyl)-3-ethoxyphenyl)acetic Acid

52. 4-carboxymethyl-2-ethoxy-benzoic Acid Ethyl Ester

53. 469e995

54. Q-101330

55. 3-ethoxy-4-(ethoxycarbonyl)phenyl Acetic Acid-[d10]

56. Q27279085

57. Repaglinide Related Compound B [usp Impurity]

58. 3-ethoxy-4-ethoxycarbonyl Phenylacetic Acid;4-ehtoxycarbonyl-3-ehtoxyphynylacetic Acid;4-ethoxycarbonyl-3-ethoxyphenylacetic Acid

2.4 Create Date
2006-10-25
3 Chemical and Physical Properties
Molecular Weight 252.26 g/mol
Molecular Formula C13H16O5
XLogP31.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count7
Exact Mass252.09977361 g/mol
Monoisotopic Mass252.09977361 g/mol
Topological Polar Surface Area72.8 Ų
Heavy Atom Count18
Formal Charge0
Complexity289
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1