4-Acetamidophenol

A summary of the most common chemical descriptors (InChI Key and SMILES codes) for 4-Acetamidophenol are summarized together with 3D and 2D structures and relevant physico-chemical properties.

What is the 4-Acetamidophenol?

The molecule 4-Acetamidophenol presents a molecular formula of C8H9NO2 and its IUPAC name is 4-acetamidophenol.

Acetaminophen, also known as 4-acetamidophenol, is a pain reliever and fever reducer. The active ingredient in acetaminophen is thought to be the acetaminophen molecule. Acetaminophen is used to relieve pain from various conditions such as headache, dental pain, menstrual cramps, arthritis, or cold and flu. It is also used to reduce fever. Acetaminophen may also be used for other purposes not listed in this medication guide..

3D structure

Cartesian coordinates

Geometry of 4-Acetamidophenol in x, y and z coordinates (Å units) to copy/paste elsewhere. Generated with Open Babel software.

2D drawing

 

4-Acetamidophenol RZVAJINKPMORJF-UHFFFAOYSA-N chemical compound 2D structure molecule svg
4-Acetamidophenol

 

Molecule descriptors

 
IUPAC name4-acetamidophenol
InChI codeInChI=1S/C7H8BrN/c1-5-4-6(8)2-3-7(5)9/h2-4H,9H2,1H3
InChI KeyRZVAJINKPMORJF-UHFFFAOYSA-N
SMILESC(=O)(Nc1ccc(cc1)O)C

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.

Reference codes for other databases

There exist several different chemical codes commonly used in orded to identify molecules:

Physico-Chemical properties

IUPAC name4-acetamidophenol
Molecular formulaC8H9NO2
Molecular weight151.163
Melting point (ºC)169
Boiling point (ºC)-
Density (g/cm3)-
Molar refractivity42.78
LogP1.4
Topological polar surface area26.0

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.