1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

InChI=1S/C13H17Br2NO2.ClH/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;1H

2.1.3 InChI Key

BGRWLVRJIPTKQW-UHFFFAOYSA-N

2.1.4 Canonical SMILES

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

2.2 Other Identifiers

2.2.1 UNII

J32Z420496

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Dembrexine Hydrochloride

2. Dembrexine Hcl

3. 52702-51-9

4. 52702-51-9 (hcl)

5. J32z420496

6. Phenol, 2,4-dibromo-6-(((4-hydroxycyclohexyl)amino)methyl)-, Hydrochloride, Trans-

7. 2,4-dibromo-6-(((trans-4-hydroxycyclohexyl)amino)methyl)phenol Hydrochloride

8. Unii-j32z420496

9. Dembrexine-hydrochloride

10. Starbld0017951

11. Schembl9247402

12. Schembl10426104

13. Dtxsid70967151

14. Q27281091

15. 2,4-dibromo-6-[[(4-hydroxycyclohexyl)amino]methyl]phenol;hydrochloride

16. 2,4-dibromo-6-{[(4-hydroxycyclohexyl)amino]methyl}phenol--hydrogen Chloride (1/1)

2.4 Create Date

2007-12-04

3 Chemical and Physical Properties

Molecular Formula	C₁₃H₁₈Br₂ClNO₂
Molecular Weight	415.55 g/mol
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Exact Mass	414.93723 g/mol
Monoisotopic Mass	412.93928 g/mol
Topological Polar Surface Area	52.5 Å²
Heavy Atom Count	19
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	2

Dembrexine Hydrochloride