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ACTIVE PHARMA INGREDIENTS

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Inabata Trepibutone

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Chemistry

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Also known as: 41826-92-0, Supacal, 4-oxo-4-(2,4,5-triethoxyphenyl)butanoic acid, Aa 149; supacal, Colibil, 3-(2',4',5'-triethoxybenzoyl)propionic acid

Molecular Formula

C₁₆H₂₂O₆

Molecular Weight

310.34 g/mol

InChI Key

YPTFHLJNWSJXKG-UHFFFAOYSA-N

FDA UNII

H1187LU49Q

1 2D Structure

Trepibutone

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-oxo-4-(2,4,5-triethoxyphenyl)butanoic acid

2.1.2 InChI

InChI=1S/C16H22O6/c1-4-20-13-10-15(22-6-3)14(21-5-2)9-11(13)12(17)7-8-16(18)19/h9-10H,4-8H2,1-3H3,(H,18,19)

2.1.3 InChI Key

YPTFHLJNWSJXKG-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCOC1=CC(=C(C=C1C(=O)CCC(=O)O)OCC)OCC

2.2 Other Identifiers

2.2.1 UNII

H1187LU49Q

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 3-(2',4',5'-triethoxybenzoyl)propionic Acid

2. 3-(2',4',5'-triethoxybenzoyl)propionic Acid, Sodium Salt

3. Aa 149

2.3.2 Depositor-Supplied Synonyms

1. 41826-92-0

2. Supacal

3. 4-oxo-4-(2,4,5-triethoxyphenyl)butanoic Acid

4. Aa 149; Supacal

5. Colibil

6. 3-(2',4',5'-triethoxybenzoyl)propionic Acid

7. H1187lu49q

8. Ncgc00167448-01

9. Dsstox_cid_26634

10. Dsstox_rid_81781

11. Dsstox_gsid_46634

12. Trepibuton

13. Trepibutonum

14. Triethoxybenzoylpropionate

15. Trepibutone [inn:jan]

16. Trepibuton [inn-spanish]

17. Trepibutonum [inn-latin]

18. Cas-41826-92-0

19. 3-(2,4,5-triethoxybenzoyl)propionic Acid

20. Aa149

21. Brn 2059640

22. Choliatron

23. Unii-h1187lu49q

24. Trepibutone ,(s)

25. Supacal (tn)

26. 2,4,5-triethoxy-gamma-oxobenzenebutanoic Acid

27. Trepibutone [mi]

28. Trepibutone [inn]

29. Trepibutone [jan]

30. Propionic Acid, 3-(2,4,5-triethoxybenzoyl)-

31. Trepibutone (jp17/inn)

32. Trepibutone [mart.]

33. Schembl25039

34. Trepibutone [who-dd]

35. Zinc2208

36. Chembl1725880

37. Dtxsid6046634

38. Chebi:32255

39. Bcp13812

40. Tox21_112452

41. Aa-149

42. Akos015896171

43. Tox21_112452_1

44. Db13311

45. Ncgc00167448-02

46. 3-(2,4,5-triethoxybenzoyl)propionicacid

47. Bs-52034

48. Hy-108283

49. Cs-0028138

50. 4-oxo-4-(2,4,5-triethoxyphenyl)butanoicacid

51. Aa149; Aa 149; Aa-149

52. D01365

53. F74234

54. 3-(2',4',5'-triethoxybenzoyl)-propionic Acid

55. 826t920

56. Q7838676

2.4 Create Date

2005-03-25

3 Chemical and Physical Properties

Molecular Formula	C₁₆H₂₂O₆
Molecular Weight	310.34 g/mol
XLogP3	2.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	10
Exact Mass	310.14163842 g/mol
Monoisotopic Mass	310.14163842 g/mol
Topological Polar Surface Area	82.1 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	357
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