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Also known as: 50910-55-9, 2-amino-3,5-dibromo-benzaldehyde, 3,5-dibromo-2-aminobenzaldehyde, 3,5-dibromoanthranilaldehyde, Benzaldehyde, 2-amino-3,5-dibromo-, Mfcd00671100
Molecular Formula
C7H5Br2NO
Molecular Weight
278.93  g/mol
InChI Key
RCPAZWISSAVDEA-UHFFFAOYSA-N

CAS 50910-55-9
1 2D Structure

CAS 50910-55-9

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
2-amino-3,5-dibromobenzaldehyde
2.1.2 InChI
InChI=1S/C7H5Br2NO/c8-5-1-4(3-11)7(10)6(9)2-5/h1-3H,10H2
2.1.3 InChI Key
RCPAZWISSAVDEA-UHFFFAOYSA-N
2.1.4 Canonical SMILES
C1=C(C=C(C(=C1C=O)N)Br)Br
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 50910-55-9

2. 2-amino-3,5-dibromo-benzaldehyde

3. 3,5-dibromo-2-aminobenzaldehyde

4. 3,5-dibromoanthranilaldehyde

5. Benzaldehyde, 2-amino-3,5-dibromo-

6. Mfcd00671100

7. Bromhexine Impurity B

8. Einecs 256-841-0

9. Bromhexine Ep Impurity B

10. Ec 256-841-0

11. Schembl285148

12. Zinc57067

13. Dtxsid70198943

14. Amy16465

15. Bcp06911

16. Stl450950

17. Akos015854696

18. 2-amino-3,5-dibromobenzaldehyde, 97%

19. Ac-10733

20. Ac-31356

21. As-12042

22. Bp-12420

23. Sy038949

24. Db-020382

25. Cs-0030731

26. D2625

27. Ft-0611038

28. F12175

29. A828361

30. W-105925

31. Ambroxol Ep Impurity E; 2-amino-3,5-dibromobenzaldehyde

2.3 Create Date
2005-07-07
3 Chemical and Physical Properties
Molecular Weight 278.93 g/mol
Molecular Formula C7H5Br2NO
XLogP32.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Exact Mass278.87174 g/mol
Monoisotopic Mass276.87379 g/mol
Topological Polar Surface Area43.1 Ų
Heavy Atom Count11
Formal Charge0
Complexity153
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1
4 Pharmacology and Biochemistry
4.1 Metabolism/Metabolites

2-Amino-3,5-dibromobenzaldehyde is a known human metabolite of ambroxol.

S73 | METXBIODB | Metabolite Reaction Database from BioTransformer | DOI:10.5281/zenodo.4056560


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