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ACTIVE PHARMA INGREDIENTS

1 KDMF

1 KDMF

Synopsis

ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: 26750-81-2, Cebera, 2-hydroxy-n-(2-hydroxyethyl)-3-methoxy-5-prop-2-enylbenzamide, A8co1vzk2z, 5-allyl-n-(2-hydroxyethyl)-3-methoxysalicylamide, 5-allyl-2-hydroxy-n-(2-hydroxyethyl)-3-methoxybenzamide

Molecular Formula

C₁₃H₁₇NO₄

Molecular Weight

251.28 g/mol

InChI Key

UMJHTFHIQDEGKB-UHFFFAOYSA-N

FDA UNII

A8CO1VZK2Z

1 2D Structure

Alibendol

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-hydroxy-N-(2-hydroxyethyl)-3-methoxy-5-prop-2-enylbenzamide

2.1.2 InChI

InChI=1S/C13H17NO4/c1-3-4-9-7-10(13(17)14-5-6-15)12(16)11(8-9)18-2/h3,7-8,15-16H,1,4-6H2,2H3,(H,14,17)

2.1.3 InChI Key

UMJHTFHIQDEGKB-UHFFFAOYSA-N

2.1.4 Canonical SMILES

COC1=CC(=CC(=C1O)C(=O)NCCO)CC=C

2.2 Other Identifiers

2.2.1 UNII

A8CO1VZK2Z

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 26750-81-2

2. Cebera

3. 2-hydroxy-n-(2-hydroxyethyl)-3-methoxy-5-prop-2-enylbenzamide

4. A8co1vzk2z

5. 5-allyl-n-(2-hydroxyethyl)-3-methoxysalicylamide

6. 5-allyl-2-hydroxy-n-(2-hydroxyethyl)-3-methoxybenzamide

7. H 3774

8. Benzamide, 2-hydroxy-n-(2-hydroxyethyl)-3-methoxy-5-(2-propenyl)-

9. Ncgc00164629-01

10. H-3774

11. Dsstox_cid_26490

12. Dsstox_rid_81661

13. Dsstox_gsid_46490

14. Alibendolum

15. Alibendol [inn:dcf]

16. Alibendolum [inn-latin]

17. Einecs 247-960-9

18. Cas-26750-81-2

19. Fc 54

20. Unii-a8co1vzk2z

21. Brn 2735959

22. M-anisamide, 5-allyl-2-hydroxy-n-(2-hydroxyethyl)-

23. Alibendol [inn]

24. Alibendol [mi]

25. Hydroxy-2 Methoxy-3 Allyl-5 N-(beta-hydroxy Ethyl)benzamide [french]

26. Alibendol [mart.]

27. Alibendol [who-dd]

28. Schembl25070

29. Mls006011147

30. Chembl2105999

31. Dtxsid4046490

32. 2,6-dimethylbenzoquinone4-oxime

33. Chebi:135023

34. Benzamide, 5-allyl-2-hydroxy-n-(2-hydroxyethyl)-3-methoxy-

35. Hms3655f03

36. Hms3884i16

37. Hydroxy-2 Methoxy-3 Allyl-5 N-(beta-hydroxy Ethyl)benzamide

38. Pc-54

39. Bcp13543

40. Hy-b0326

41. Zinc1842915

42. Tox21_112247

43. 2-hydroxy-n-(2-hydroxyethyl)-3-methoxy-5-(prop-2-en-1-yl)benzamide

44. Ac-017

45. Mfcd00865165

46. S1928

47. Akos015894906

48. Tox21_112247_1

49. Ccg-266974

50. Eb 1856

51. Ncgc00164629-02

52. Ncgc00164629-03

53. As-71887

54. Smr002529526

55. Db-017556

56. Ft-0630526

57. Sw219612-1

58. H11384

59. Ab01566848_01

60. 750a812

61. Q27273767

2.4 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₁₃H₁₇NO₄
Molecular Weight	251.28 g/mol
XLogP3	1.8
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	6
Exact Mass	251.11575802 g/mol
Monoisotopic Mass	251.11575802 g/mol
Topological Polar Surface Area	78.8 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	282
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