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Butylphthalide

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Chemistry

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Also known as: 6066-49-5, 3-n-butylphthalide, 3-butylphthalide, N-butylphthalide, Phthalide, 3-butyl-, 1(3h)-isobenzofuranone, 3-butyl-

Molecular Formula

C₁₂H₁₄O₂

Molecular Weight

190.24 g/mol

InChI Key

HJXMNVQARNZTEE-UHFFFAOYSA-N

FDA UNII

822Q956KGM

isolated from phenolic part of Ligusticum wallichii Franch; structure given in first source

1 2D Structure

Butylphthalide

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-butyl-3H-2-benzofuran-1-one

2.1.2 InChI

InChI=1S/C12H14O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h4-7,11H,2-3,8H2,1H3

2.1.3 InChI Key

HJXMNVQARNZTEE-UHFFFAOYSA-N

2.2 Other Identifiers

2.2.1 UNII

822Q956KGM

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 3-n-butylphthalide

2. L-nbp Cpd

3. Dl-3-n-butylphthalide

4. N-butylphthalide

2.3.2 Depositor-Supplied Synonyms

1. 6066-49-5

2. 3-n-butylphthalide

3. 3-butylphthalide

4. N-butylphthalide

5. Phthalide, 3-butyl-

6. 1(3h)-isobenzofuranone, 3-butyl-

7. 3-butyl-1(3h)-isobenzofuranone

8. Fema No. 3334

9. 3-butyl-3h-2-benzofuran-1-one

10. Dl-3-n-butylphthalide

11. Dtxsid50863687

12. 822q956kgm

13. Butilftalida

14. Butylphthalidum

15. Refchem:30840

16. Dtxcid70812273

17. 228-000-8

18. 3-butylisobenzofuran-1(3h)-one

19. 3-n-butylphathlide

20. Butylphthalide [inn]

21. Mfcd01704513

22. 3-butyl-3h-isobenzofuran-1-one

23. (+/-)-3-butylphthalide

24. 3-butyl-2-benzofuran-1(3h)-one

25. 3-n-butylphthalide;3-butylphthalide

26. (s)-3-butyl-1(3h)-isobenzofuranone

27. 3-butyl-1,3-dihydro-2-benzofuran-1-one

28. 3-butyl Phthalide

29. Ccris 7107

30. Einecs 228-000-8

31. Unii-822q956kgm

32. (+/-)-butylphthalide

33. Dl-nbp

34. Rac-3-n-butylphthalide

35. Schembl716879

36. Chembl248594

37. Orb1302350

38. Butylphthalide [who-dd]

39. 3-butyl-3h-2-benzouran-1-one

40. Chebi:177504

41. Glxc-02779

42. Hms3886b22

43. Hms5086g19

44. 3-n-butylphthalide [fhfi]

45. Bcp30933

46. Hy-b0647

47. S9263

48. Akos005362658

49. Ccg-266504

50. Cs-3609

51. Db12749

52. Fb73833

53. 3-n-butylphthalide, >=98% (hplc)

54. Ac-35096

55. As-56990

56. Da-69983

57. Sy231947

58. 3-butylphthalide Pound>>3-n-butylphthalide

59. Ns00012065

60. C17854

61. 066b495

62. F241348

63. Q5003180

64. Brd-a59378440-001-01-3

2.4 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₁₂H₁₄O₂
Molecular Weight	190.24 g/mol
XLogP3	2.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Exact Mass	Da
Monoisotopic Mass	Da
Topological Polar Surface Area	26.3
Heavy Atom Count	14
Formal Charge	0
Complexity	212
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

4 Pharmacology and Biochemistry

4.1 MeSH Pharmacological Classification

Platelet Aggregation Inhibitors

Drugs or agents which antagonize or impair any mechanism leading to blood platelet aggregation, whether during the phases of activation and shape change or following the dense-granule release reaction and stimulation of the prostaglandin-thromboxane system.

Neuroprotective Agents

Drugs intended to prevent damage to the brain or spinal cord from ischemia, stroke, convulsions, or trauma. Some must be administered before the event, but others may be effective for some time after. They act by a variety of mechanisms, but often directly or indirectly minimize the damage produced by endogenous excitatory amino acids.

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