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ACTIVE PHARMA INGREDIENTS

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Synopsis

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Chemistry

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Also known as: 300-38-9, Dibromotyrosine, H-tyr(3,5-dibr)-oh, 3,5-dibromotyrosine, Dibry, 3,5 dibromotyrosine

Molecular Formula

C₉H₉Br₂NO₃

Molecular Weight

338.98 g/mol

InChI Key

COESHZUDRKCEPA-ZETCQYMHSA-N

FDA UNII

QD49LEP46E

1 2D Structure

3,5-Dibromo-L-Tyrosine

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-2-amino-3-(3,5-dibromo-4-hydroxyphenyl)propanoic acid

2.1.2 InChI

InChI=1S/C9H9Br2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)/t7-/m0/s1

2.1.3 InChI Key

COESHZUDRKCEPA-ZETCQYMHSA-N

2.1.4 Canonical SMILES

C1=C(C=C(C(=C1Br)O)Br)CC(C(=O)O)N

2.1.5 Isomeric SMILES

C1=C(C=C(C(=C1Br)O)Br)C[C@@H](C(=O)O)N

2.2 Other Identifiers

2.2.1 UNII

QD49LEP46E

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 3,5-dibromotyrosine

2. 3,5-dibromotyrosine, (l)-isomer

2.3.2 Depositor-Supplied Synonyms

1. 300-38-9

2. Dibromotyrosine

3. H-tyr(3,5-dibr)-oh

4. 3,5-dibromotyrosine

5. Dibry

6. 3,5 Dibromotyrosine

7. Biotiren

8. Bromotiren

9. L-tyrosine, 3,5-dibromo-

10. (s)-2-amino-3-(3,5-dibromo-4-hydroxyphenyl)propanoic Acid

11. (2s)-2-amino-3-(3,5-dibromo-4-hydroxyphenyl)propanoic Acid

12. Dibromotirina

13. Chebi:28335

14. Nsc 210786

15. Qd49lep46e

16. Tyrosine, 3,5-dibromo-, L-

17. Nsc-210786

18. Unii-qd49lep46e

19. H-tyr(3,5-br2)-oh

20. Bromotiren (tn)

21. Einecs 206-091-5

22. .beta.-(3,5-dibromo-4-hydroxyphenyl)alanine

23. Beta-(3,5-dibromo-4-hydroxyphenyl)alanine

24. 3,5-dibromo-1-tyrosine

25. Epitope Id:122958

26. Ncistruc1_001842

27. Ncistruc2_001476

28. Mls000069536

29. Schembl145219

30. Dibromotyrosine [mart.]

31. Chembl1232132

32. Dibromotyrosine [who-dd]

33. Zinc57299

34. Dtxsid401015579

35. Hms2234d11

36. H-tyr(3,5-br2)-oh.nh2o

37. Ccg-36649

38. Mfcd00037204

39. Ncgc00014584

40. Nci210786

41. 3,5-dibromo-4-hydroxyphenylalanine #

42. Akos015907823

43. 3,5-dibromo-l-tyrosine [mi]

44. Am83553

45. Db07637

46. Hy-w105101

47. Ncgc00014584-02

48. Ncgc00097688-01

49. As-57041

50. Smr000058595

51. Db-022010

52. Cs-0157743

53. D0213

54. Vu0285634-2

55. 3,5-dibromo-l-tyrosine Monohydrate (salt/mix)

56. C03224

57. D-1700

58. D08659

59. D89615

60. 300t389

61. A820156

62. Q3706879

63. Dby

2.4 Create Date

2004-09-16

3 Chemical and Physical Properties

Molecular Formula	C₉H₉Br₂NO₃
Molecular Weight	338.98 g/mol
XLogP3	-0.4
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Exact Mass	338.89287 g/mol
Monoisotopic Mass	336.89492 g/mol
Topological Polar Surface Area	83.6 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	227
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1