CAS 20826-04-4

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Also known as: 20826-04-4, 5-bromopyridine-3-carboxylic acid, 5-bromo-3-pyridinecarboxylic acid, 5-bromo nicotinic acid, 3-pyridinecarboxylic acid, 5-bromo-, 5-bromo-nicotinic acid

Molecular Formula

C₆H₄BrNO₂

Molecular Weight

202.01 g/mol

InChI Key

FQIUCPGDKPXSLL-UHFFFAOYSA-N

FDA UNII

ZDB972TSH7

1 2D Structure

CAS 20826-04-4

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

5-bromopyridine-3-carboxylic acid

2.1.2 InChI

InChI=1S/C6H4BrNO2/c7-5-1-4(6(9)10)2-8-3-5/h1-3H,(H,9,10)

2.1.3 InChI Key

FQIUCPGDKPXSLL-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=C(C=NC=C1Br)C(=O)O

2.2 Other Identifiers

2.2.1 UNII

ZDB972TSH7

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 5-bromo-3-pyridinecarboxylic Acid

2.3.2 Depositor-Supplied Synonyms

1. 20826-04-4

2. 5-bromopyridine-3-carboxylic Acid

3. 5-bromo-3-pyridinecarboxylic Acid

4. 5-bromo Nicotinic Acid

5. 3-pyridinecarboxylic Acid, 5-bromo-

6. 5-bromo-nicotinic Acid

7. Nicotinic Acid, 5-bromo-

8. 3-bromo-5-pyridine Carboxylic Acid

9. Mfcd00009783

10. Zdb972tsh7

11. Mls000737908

12. Chembl247336

13. Nsc-9461

14. 3-bromo Pyridine-5-carboxylic Acid

15. Nsc 9461

16. Einecs 244-065-5

17. 5-bromonicotinicacid

18. Brn 0115854

19. Maybridge3_006031

20. Unii-zdb972tsh7

21. Schembl112388

22. Zinc39490

23. Dtxsid70174944

24. Nsc9461

25. 3-bromo-5-pyridinecarboxylic Acid

26. 3-bromopyridine-5-carboxylic Acid

27. Hms1448c03

28. Hms2884o04

29. 3-bromo-5-pyridine-carboxylic Acid

30. 5-bromo-pyridine-3-carboxylic Acid

31. Act02450

32. Bcp27322

33. Ab6459

34. Bdbm50216531

35. Stk711127

36. Akos000119560

37. Ac-1735

38. Ccg-245109

39. Cs-w020058

40. Fs-1199

41. Sb10611

42. Idi1_017418

43. 5-bromopyridine-3-carboxylic Acid, 98%

44. Smr000528085

45. Sy001554

46. Db-009074

47. Am20050934

48. Bb 0246832

49. Ft-0620167

50. 26b044

51. Ec 244-065-5

52. 5-22-02-00181 (beilstein Handbook Reference)

53. W-107593

54. Q63392865

55. F3095-3197

56. Nicergoline Impurity D, European Pharmacopoeia (ep) Reference Standard

57. Y31

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₆H₄BrNO₂
Molecular Weight	202.01 g/mol
XLogP3	1.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Exact Mass	200.94254 g/mol
Monoisotopic Mass	200.94254 g/mol
Topological Polar Surface Area	50.2 Å²
Heavy Atom Count	10
Formal Charge	0
Complexity	140
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

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