Ethyl 2-Aminobenzoate

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

What is the Ethyl 2-Aminobenzoate?

The molecule Ethyl 2-Aminobenzoate presents a molecular formula of C9H11NO2 and its IUPAC name is ethyl 2-aminobenzoate.

Ethyl 2-Aminobenzoate is a molecule with the chemical formula C9H11NO2. It is a white solid that is soluble in organic solvents. It has a strong odor. It is used as a precursor to dyes and pharmaceuticals..

Ethyl 2-Aminobenzoate is prepared by the reaction of ethyl amine with benzoic acid..

Ethyl 2-Aminobenzoate is an intermediate in the synthesis of dyes and pharmaceuticals..

It is used as a topical anesthetic and as an antiseptic..

Ethyl 2-Aminobenzoate has been shown to be an effective treatment for lice..

3D structure

Cartesian coordinates

Geometry of Ethyl 2-Aminobenzoate in x, y and z coordinates (Å units) to copy/paste elsewhere. Generated with Open Babel software.

2D drawing

 

Ethyl 2-Aminobenzoate TWLLPUMZVVGILS-UHFFFAOYSA-N chemical compound 2D structure molecule svg
Ethyl 2-Aminobenzoate

 

Molecule descriptors

 
IUPAC nameethyl 2-aminobenzoate
InChI codeInChI=1S/C9H9NO4/c1-2-14-9(11)7-3-5-8(6-4-7)10(12)13/h3-6H,2H2,1H3
InChI KeyTWLLPUMZVVGILS-UHFFFAOYSA-N
SMILESc1(C(=O)OCC)c(N)cccc1

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 nameethyl 2-aminobenzoate
Molecular formulaC9H11NO2
Molecular weight165.189
Melting point (ºC)14
Boiling point (ºC)-
Density (g/cm3)1.117
Molar refractivity46.93
LogP2.0
Topological polar surface area72.1

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.