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CAS 10381-75-6

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Also known as: 10381-75-6, Bromotheophylline, 8-bromo-1,3-dimethyl-1h-purine-2,6(3h,9h)-dione, Theophylline, 8-bromo-, 8-bromo-1,3-dimethyl-7h-purine-2,6-dione, 1h-purine-2,6-dione, 8-bromo-3,7-dihydro-1,3-dimethyl-

Molecular Formula

C₇H₇BrN₄O₂

Molecular Weight

259.06 g/mol

InChI Key

SKTFQHRVFFOHTQ-UHFFFAOYSA-N

FDA UNII

FZG87K1MQ6

Bromotheophylline is the active moiety of pamabrom, a mixture of 2-amino-2-methyl-propanol and bromotheophylline. From this mixture, bromotheophylline acts as a weak diuretic that has been used along with some analgesics to relieve the symptoms of premenstrual syndrome. Bromotheophylline is categorized on the FDA as a drug substance with an inactive state since March, 1980. It is also approved by Health Canada to be used alone or in combination with [DB00316] in OTC products.

1 2D Structure

CAS 10381-75-6

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

8-bromo-1,3-dimethyl-7H-purine-2,6-dione

2.1.2 InChI

InChI=1S/C7H7BrN4O2/c1-11-4-3(9-6(8)10-4)5(13)12(2)7(11)14/h1-2H3,(H,9,10)

2.1.3 InChI Key

SKTFQHRVFFOHTQ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CN1C2=C(C(=O)N(C1=O)C)NC(=N2)Br

2.2 Other Identifiers

2.2.1 UNII

FZG87K1MQ6

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 10381-75-6

2. Bromotheophylline

3. 8-bromo-1,3-dimethyl-1h-purine-2,6(3h,9h)-dione

4. Theophylline, 8-bromo-

5. 8-bromo-1,3-dimethyl-7h-purine-2,6-dione

6. 1h-purine-2,6-dione, 8-bromo-3,7-dihydro-1,3-dimethyl-

7. C7h7brn4o2

8. 8-bromotheophyline

9. 8-bromo-1,3-dimethyl-3,7-dihydro-1h-purine-2,6-dione

10. 8-bromo-1,3-dimethyl-2,3,6,7-tetrahydro-1h-purine-2,6-dione

11. Unii-fzg87k1mq6

12. Fzg87k1mq6

13. 8-bromo-1,3-dimethyl-1h-purine-2,6(3h,7h)-dione

14. Predema

15. 8-bromo-1,3-dimethyl-3,7-dihydro-purine-2,6-dione

16. Chembl316160

17. Dtxsid7044768

18. Einecs 233-846-6

19. Mfcd00022664

20. Nsc 164940

21. Nsc-164940

22. Ncgc00167564-01

23. 1h-purine-2,6-dione, 8-bromo-3,9-dihydro-1,3-dimethyl-

24. Dtxcid5024768

25. Cas-10381-75-6

26. 8-bromo-theophylline

27. 8-bromo-1,3-dimethyl-3,7-dihydro-1h-pyrine-2,6-dione

28. Oprea1_299436

29. Oprea1_509676

30. Mls004754491

31. Schembl237881

32. C7-h7-br-n4-o2

33. Tox21_112559

34. Bbl012666

35. Bdbm50045345

36. Ccg-19376

37. Mfcd01848460

38. Nsc164940

39. Stk803299

40. 8-bromotheophylline [usp-rs]

41. Akos000274376

42. Akos001283003

43. Tox21_112559_1

44. Am85456

45. Db14018

46. Gs-5727

47. Hy-w088152

48. Ncgc00167564-03

49. Ncgc00167564-04

50. Smr002397689

51. Sy023545

52. B3456

53. Cs-0130336

54. Ft-0636693

55. En300-17892

56. 8-bromanyl-1,3-dimethyl-7h-purine-2,6-dione

57. H10528

58. Ab01300038-01

59. Ab01300038_03

60. A800812

61. Af-399/37411012

62. Sr-01000479300

63. 1h-purine-2, 8-bromo-3,7-dihydro-1,3-dimethyl-

64. Sr-01000479300-1

65. W-108837

66. Q27278353

67. Z57161790

68. 8-bromo-1,3-dimethyl-1h-purine-2,6(3h, 7h)-dione

69. F0807-0406

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₇H₇BrN₄O₂
Molecular Weight	259.06 g/mol
XLogP3	1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	69.3
Heavy Atom Count	14
Formal Charge	0
Complexity	297
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

4 Drug and Medication Information

4.1 Drug Indication

Bromotheophylline is used as a diuretic and also, in combination with [DB00316], it is used for the relief of temporary water weight gain, bloating, swelling and full feeling associated with the premenstrual and menstrual periods.

5 Pharmacology and Biochemistry

5.1 Absorption, Distribution and Excretion

Absorption

When administered after one single oral dosage, bromotheophylline is rapidly absorbed and it reaches a maximal plasma concentration of 2.5 mg/L in 0.78 hours. The mean residence time is registered to be of 12 hours with an AUC in the first 8 hours of 27 mg.h/L.

Route of Elimination

This pharmacokinetic property has not been determined.

Volume of Distribution

This pharmacokinetic property has not been determined.

Clearance

This pharmacokinetic property has not been determined.

5.2 Metabolism/Metabolites

This pharmacokinetic property has not been determined.

5.3 Biological Half-Life

The apparent elimination half-life is registered to be 21.35 hours.

5.4 Mechanism of Action

Bromotheophylline is part of the group of the xanthines. As part of this group, it is thought that bromotheophylline increases the permeability of the renal tubule, increases glomerular filtration rate and inhibits the sodium reabsorption in the proximal tubule. It is thought but not confirmed that pamabrom as a mixture seems to have an additional mechanism of action in which the presence of 2-amino-2-methyl-1-propanol produces the suppression of the antidiuretic hormone in the posterior pituitary gland.

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