Dembrexine

Synopsis, Chemistry

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Also known as: Dembroxol, 83200-09-3, Sputolosin, 2,4-dibromo-6-[[(4-hydroxycyclohexyl)amino]methyl]phenol, Trans-4-((3,5-dibromosalicyl)amino)cyclohexanol, Dembrexine (inn)

Molecular Formula

C₁₃H₁₇Br₂NO₂

Molecular Weight

379.09 g/mol

InChI Key

GEDPQKGMHLHFOZ-UHFFFAOYSA-N

FDA UNII

4F61F502T5

1 2D Structure

Dembrexine

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2,4-dibromo-6-[[(4-hydroxycyclohexyl)amino]methyl]phenol

2.1.2 InChI

InChI=1S/C13H17Br2NO2/c14-9-5-8(13(18)12(15)6-9)7-16-10-1-3-11(17)4-2-10/h5-6,10-11,16-18H,1-4,7H2

2.1.3 InChI Key

GEDPQKGMHLHFOZ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1CC(CCC1NCC2=C(C(=CC(=C2)Br)Br)O)O

2.2 Other Identifiers

2.2.1 UNII

4F61F502T5

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 4'-(2-hydroxy-3,5-dibromobenzylamino)cyclohexanol

2. 4'-hdbc

3. 4-((3,5-dibromo-2-hydroxybenzyl)amino)cyclohexanol

4. Dembrexine Hydrochloride, (trans)-isomer

5. Sputolosin

2.3.2 Depositor-Supplied Synonyms

1. Dembroxol

2. 83200-09-3

3. Sputolosin

4. 2,4-dibromo-6-[[(4-hydroxycyclohexyl)amino]methyl]phenol

5. Trans-4-((3,5-dibromosalicyl)amino)cyclohexanol

6. Dembrexine (inn)

7. 4f61f502t5

8. Dembrexine [inn]

9. 2,4-dibromo-6-{[(4-hydroxycyclohexyl)amino]methyl}phenol

10. Dembrexina

11. Dembrexinum

12. Dembroxolum

13. Dembrexinum [latin]

14. Dembrexina [spanish]

15. Dembrexine [inn:ban]

16. Dembrexin

17. Unii-4f61f502t5

18. Sputolosin (tn)

19. Dembrexine [mart.]

20. Schembl1815355

21. Schembl9247816

22. 4,6-dibrom-2(trans-4-hydroxycyclohexylaminomethyl)phenol

23. Chembl2106163

24. Dtxsid10868698

25. Trans-4'-(2-hydroxy-3,5-dibromo-benzylamino)cyclohexanol

26. 4,6-dibromo-alpha-(trans-4-hydroxycyclohexylamino)-o-cresol

27. Dtxsid301016398

28. Zinc261506599

29. Ncgc00538143-01

30. D07786

31. Q27259509

2.4 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₁₃H₁₇Br₂NO₂
Molecular Weight	379.09 g/mol
XLogP3	3
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Exact Mass	378.96055 g/mol
Monoisotopic Mass	376.96260 g/mol
Topological Polar Surface Area	52.5 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	259
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