9H-carbazol-3-ylmethanol

A summary of the most common chemical descriptors (InChI Key and SMILES codes) for 9H-carbazol-3-ylmethanol are summarized together with 3D and 2D structures and relevant physico-chemical properties.

What is 9H-carbazol-3-ylmethanol?

The molecule 9H-carbazol-3-ylmethanol presents a molecular formula of C13H11NO and its IUPAC name is 9H-carbazol-3-ylmethanol.

3D structure

Cartesian coordinates

Geometry of 9H-carbazol-3-ylmethanol in x, y and z coordinates (Å units) to copy/paste elsewhere. Generated with Open Babel software.

2D drawing

 

9H-carbazol-3-ylmethanol ISFDTGKLFDCUHQ-UHFFFAOYSA-N chemical compound 2D structure molecule svg
9H-carbazol-3-ylmethanol

 

Molecule descriptors

 
IUPAC name9H-carbazol-3-ylmethanol
InChI codeInChI=1S/C13H11NO/c15-8-9-5-6-13-11(7-9)10-3-1-2-4-12(10)14-13/h1-7,14-15H,8H2
InChI KeyISFDTGKLFDCUHQ-UHFFFAOYSA-N
SMILESC1=CC=C2C(=C1)C3=C(N2)C=CC(=C3)CO

Physico-Chemical properties

IUPAC name9H-carbazol-3-ylmethanol
Molecular formulaC13H11NO
Molecular weight197.23
Melting point (ºC)
Boiling point (ºC)
Density (g/cm3)
Molar refractivity
LogP
Topological polar surface area36

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.