Florbetaben unlabelled

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

What is the Florbetaben unlabelled?

The molecule Florbetaben unlabelled presents a molecular formula of C21H26FNO3 and its IUPAC name is 4-[(E)-2-[4-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]phenyl]ethenyl]-N-methylaniline.

Florbetaben is an unlabelled molecule that has been used in PET imaging of the brain. It is a small molecule that is able to cross the blood-brain barrier and bind to beta-amyloid plaques. This binding results in an increased PET signal that can be used to detect and quantify beta-amyloid plaques in the brain..

Florbetaben has been found to be safe and well-tolerated in clinical trials. The most common side effects are headache and injection site reactions. Florbetaben is currently not approved for use in the United States, but is approved in Europe and other countries..

3D structure

Cartesian coordinates

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

2D drawing

 

Florbetaben unlabelled NCWZOASIUQVOFA-NSCUHMNNSA-N chemical compound 2D structure molecule svg
Florbetaben unlabelled

 

Molecule descriptors

 
IUPAC name4-[(E)-2-[4-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]phenyl]ethenyl]-N-methylaniline
InChI codeInChI=1S/C21H26FNO3/c1-23-20-8-4-18(5-9-20)2-3-19-6-10-21(11-7-19)26-17-16-25-15-14-24-13-12-22/h2-11,23H,12-17H2,1H3/b3-2+
InChI KeyNCWZOASIUQVOFA-NSCUHMNNSA-N
SMILESCNc1ccc(/C=C/c2ccc(OCCOCCOCCF)cc2)cc1

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.

  • 902142-97-6
  • BMO5G62HGB
  • Benzenamine, 4-((1E)-2-(4-(2-(2-(2-fluoroethoxy)ethoxy)ethoxy)phenyl)ethenyl)-N-methyl-
  • Florbetaben unlabelled
  • Q27274757

Reference codes for other databases

There exist several different chemical codes commonly used in orded to identify molecules:
  • UNII-BMO5G62HGB
  • CHEMBL1908906
  • SCHEMBL2829585
  • SCHEMBL12641432

Physico-Chemical properties

IUPAC name4-[(E)-2-[4-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]phenyl]ethenyl]-N-methylaniline
Molecular formulaC21H26FNO3
Molecular weight359.434
Melting point (ºC)
Boiling point (ºC)
Density (g/cm3)
Molar refractivity103.87
LogP4.4
Topological polar surface area39.7

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.