Pirbuterol, (R)-

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

What is the Pirbuterol, (R)-?

The molecule Pirbuterol, (R)- presents a molecular formula of C12H20N2O3 and its IUPAC name is 6-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)pyridin-3-ol.

Pirbuterol, (R)- is a molecule that has been studied for its potential use as a bronchodilator. It is a stereoisomer of epinephrine and has a similar structure to albuterol. However, its effects on the body are not fully known. Some studies have shown that it may help to open up the airways and improve breathing, but more research is needed to confirm these effects..

3D structure

Cartesian coordinates

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

2D drawing

 

Pirbuterol, (R)- VQDBNKDJNJQRDG-LLVKDONJSA-N chemical compound 2D structure molecule svg
Pirbuterol, (R)-

 

Molecule descriptors

 
IUPAC name6-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)pyridin-3-ol
InChI codeInChI=1S/C12H20N2O3/c1-12(2,3)13-6-11(17)8-4-5-10(16)9(7-15)14-8/h4-5,11,13,15-17H,6-7H2,1-3H3/t11-/m1/s1
InChI KeyVQDBNKDJNJQRDG-LLVKDONJSA-N
SMILESCC(C)(C)NC[C@@H](O)c1ccc(O)c(CO)n1

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.

  • 2,6-PYRIDINEDIMETHANOL, .ALPHA.'-(((1,1-DIMETHYLETHYL)AMINO)METHYL)-3-HYDROXY-, (.ALPHA.'R)-
  • 2,6-PYRIDINEDIMETHANOL, .ALPHA.6-(((1,1-DIMETHYLETHYL)AMINO)METHYL)-3-HYDROXY-, (.ALPHA.6R)-
  • 2,6-Pyridinedimethanol, alpha'-(((1,1-dimethylethyl)amino)methyl)-3-hydroxy-, (alpha'R)-
  • 2,6-Pyridinedimethanol, alpha6-(((1,1-dimethylethyl)amino)methyl)-3-hydroxy-, (alpha6R)-
  • 534GGT28X8
  • 912804-60-5
  • CCG-36869
  • NCGC00014810
  • NCGC00014810-02
  • NCGC00097911-01
  • NCI355078
  • NCIStruc1_001679
  • NCIStruc2_001954
  • Pirbuterol, (R)-

Reference codes for other databases

There exist several different chemical codes commonly used in orded to identify molecules:
  • ZINC637
  • UNII-534GGT28X8
  • CHEMBL1589998

Physico-Chemical properties

IUPAC name6-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)pyridin-3-ol
Molecular formulaC12H20N2O3
Molecular weight240.299
Melting point (ºC)
Boiling point (ºC)
Density (g/cm3)
Molar refractivity65.39
LogP1.1
Topological polar surface area85.6

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.