Broxyquinoline

A summary of the most common chemical descriptors (InChI Key and SMILES codes) for Broxyquinoline are summarized together with 3D and 2D structures and relevant physico-chemical properties.

What is the Broxyquinoline?

The molecule Broxyquinoline presents a molecular formula of C9H5Br2NO and its IUPAC name is 5,7-dibromoquinolin-8-ol.

Broxyquinoline is a molecule that has been shown to be effective in the treatment of certain types of infections. It is a quinoline derivative, and its structure is similar to that of other quinolines. Broxyquinoline has been shown to be effective against a variety of bacteria, including Gram-positive and Gram-negative bacteria. It is also active against some fungi and protozoa. Broxyquinoline exists in a variety of formulations, including tablets, capsules, and an injectable form..

3D structure

Cartesian coordinates

Geometry of Broxyquinoline in x, y and z coordinates (Å units) to copy/paste elsewhere. Generated with Open Babel software.

2D drawing

 

Broxyquinoline ZDASUJMDVPTNTF-UHFFFAOYSA-N chemical compound 2D structure molecule svg
Broxyquinoline

 

Molecule descriptors

 
IUPAC name5,7-dibromoquinolin-8-ol
InChI codeInChI=1S/C9H5Br2NO/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h1-4,13H
InChI KeyZDASUJMDVPTNTF-UHFFFAOYSA-N
SMILESOc1c(Br)cc(Br)c2cccnc12

Other names (synonyms)

IUPAC nomenclature provides a standardized method for naming chemical compounds. Although this system is widely used in chemistry, many chemical compounds have also other names commonly used in different contexts. These synonyms can come from a variety of sources and are used for a variety of purposes.

One common source of synonyms for chemical compounds is the common or trivial names, assigned on the basis of appearance, properties, or origin of the molecule.

Another source of synonyms are historical or obsolete names employed in the past, however replaced nowadays by more modern or standardized names.

In addition to common and historical names, chemical compounds may also have synonyms that are specific to a particular field or industry.

  • 5,7-Dibromo-8-hydroxyquinoline
  • 5,7-Dibromo-8-quinolinol
  • 5,7-Dibromo-oxine
  • 5,7-Dibromooxine
  • 5,7-Dibromoquinolin-8-ol
  • 5,7-bis(bromanyl)quinolin-8-ol
  • 5,7-dibromo-quinolin-8-ol
  • 5,7-dibromoquinolinium-8-olate
  • 521-74-4
  • 8-QUINOLINOL, 5,7-DIBROMO-
  • 8-Quinolinol,7-dibromo-
  • AB00052129-04
  • AB00052129_07
  • AB00052129_08
  • AC-4821
  • AC7858
  • AG-690/03055006
  • AI3-19529
  • AMY18082
  • AS-58136
  • BDBM76301
  • BRN 0153624
  • BSPBio_001990
  • Brodiar
  • Bromoxine
  • Brossichinolina
  • Broxichinolinum
  • Broxiquinolina
  • Broxiquinoline
  • Broxykinolin
  • Broxyquinolin
  • Broxyquinoline
  • Broxyquinoline (INN)
  • Broxyquinolinum
  • CCG-40333
  • CS-4839
  • Colepur
  • Colipar
  • D0208
  • D07109
  • DB13536
  • DSSTox_CID_25849
  • DSSTox_GSID_45849
  • DSSTox_RID_81171
  • Dibromohydroxyquinoline
  • Dibromoksin
  • Dibromoquin
  • Dibromoxin
  • Dibromoxine
  • Dibromoxyquinoline
  • DivK1c_000776
  • FT-0619840
  • Fenilor
  • HMS1921K19
  • HMS3652L09
  • HMS502G18
  • HY-B1212
  • IDI1_000776
  • Intensopan
  • KBio1_000776
  • KBio2_001240
  • KBio2_003808
  • KBio2_006376
  • KBio3_001490
  • KBioGR_000913
  • KBioSS_001240
  • MFCD00006785
  • MLS002207288
  • NCGC00094815-01
  • NCGC00094815-02
  • NCGC00094815-03
  • NCGC00094815-05
  • NCIOpen2_009022
  • NINDS_000776
  • NSC 1810
  • NSC-1810
  • NSC-757389
  • NSC1810
  • NSC757389
  • Oprea1_209922
  • Paramiba
  • Paramibe
  • Pharmakon1600-01500623
  • Probes1_000369
  • Probes2_000040
  • Q4976946
  • SBI-0051561.P002
  • SMR000054336
  • SPECTRUM1500623
  • SR-01000872768
  • SR-01000872768-1
  • STK252144
  • STK563617
  • SW219614-1
  • SY036132
  • Starogyn
  • UCB 5055
  • UK4C618C8T
  • W-105847
  • Z256709392
  • broxyquinoline
  • cid_2453
  • s4195

Reference codes for other databases

There exist several different chemical codes commonly used in orded to identify molecules:
  • ZINC1064
  • CAS-521-74-4
  • UNII-UK4C618C8T
  • AKOS000119895
  • AKOS005489208
  • DTXSID9045849
  • CHEMBL223448
  • CHEBI:109543
  • Tox21_111338
  • Tox21_111338_1
  • EINECS 208-317-8
  • SPBio_000908
  • SCHEMBL115293
  • Spectrum_000760
  • Spectrum2_000944
  • Spectrum3_000575
  • Spectrum4_000387
  • Spectrum5_001463

Physico-Chemical properties

IUPAC name5,7-dibromoquinolin-8-ol
Molecular formulaC9H5Br2NO
Molecular weight302.95
Melting point (ºC)
Boiling point (ºC)
Density (g/cm3)
Molar refractivity59.17
LogP3.5
Topological polar surface area33.1

LogP and topological polar surface area (TPSA) values were estimated using Open Babel software.

The n-octanol/water partition coeficient (Kow) data is applied in toxicology and drug research. Kow values are used, to guess the environmental fate of persistent organic pollutants. High partition coefficients values, tend to accumulate in the fatty tissue of organisms. Molecules with a log(Kow) (or LogP) greater than 5 are considered to bioaccumulate.

TPSA values are the sum of the surface area over all polar atoms or molecules, mainly oxygen and nitrogen, also including hydrogen atoms.

In medicinal chemistry, TPSA is used to assess the ability of a drug to permeabilise cells.

For molecules to penetrate the blood-brain barrier (and act on receptors in the central nervous system), TPSA values below 90 Å2 are required. Thus, molecules with a polar surface area greater than 140 Å2 tend to be poorly permeable to cell membranes.