ChemFOnt: Showing chemical card for 4-[[4-(Dimethylamino)phenyl]diazenyl]benzoic acid (CFc000226685)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:51:08 UTC

Chemfont ID

CFc000226685

Molecule Identification

Common Name

4-[[4-(Dimethylamino)phenyl]diazenyl]benzoic acid

Definition

4-[[4-(Dimethylamino)phenyl]diazenyl]benzoic acid, also known as DABCYL, belongs to the class of organic compounds known as azobenzenes. These are organonitrogen aromatic compounds that contain a central azo group, where each nitrogen atom is conjugated to a benzene ring. Based on a literature review very few articles have been published on 4-[[4-(Dimethylamino)phenyl]diazenyl]benzoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-[[4-(Dimethylamino)phenyl]diazenyl]benzoate	Generator
4-(4-Dimethylaminophenylazo)benzoic acid	HMDB
DABCYL	HMDB

Chemical Formula

C₁₅H₁₅N₃O₂

Average Molecular Weight

269.304

Monoisotopic Molecular Weight

269.116426735

IUPAC Name

4-{2-[4-(dimethylamino)phenyl]diazen-1-yl}benzoic acid

Traditional Name

4-{2-[4-(dimethylamino)phenyl]diazen-1-yl}benzoic acid

CAS Registry Number

Not Available

SMILES

CN(C)C1=CC=C(C=C1)N=NC1=CC=C(C=C1)C(O)=O

InChI Identifier

InChI=1S/C15H15N3O2/c1-18(2)14-9-7-13(8-10-14)17-16-12-5-3-11(4-6-12)15(19)20/h3-10H,1-2H3,(H,19,20)

InChI Key

WCKQPPQRFNHPRJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as azobenzenes. These are organonitrogen aromatic compounds that contain a central azo group, where each nitrogen atom is conjugated to a benzene ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azobenzenes

Sub Class

Not Available

Direct Parent

Azobenzenes

Alternative Parents

Substituents

Azobenzene
Benzoic acid or derivatives
Benzoic acid
Benzoyl
Tertiary aliphatic/aromatic amine
Dialkylarylamine
Aniline or substituted anilines
Monocyclic benzene moiety
Benzenoid
Amino acid
Azo compound
Amino acid or derivatives
Tertiary amine
Carboxylic acid
Carboxylic acid derivative
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organooxygen compound
Organonitrogen compound
Amine
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.077 g/L	ALOGPS
logP	3.75	ALOGPS
logP	3.68	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	4.11	ChemAxon
pKa (Strongest Basic)	3.43	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	65.26 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	82.06 m³·mol⁻¹	ChemAxon
Polarizability	29.61 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0247149

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

21490039

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

22650

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 4-[[4-(Dimethylamino)phenyl]diazenyl]benzoic acid (CFc000226685)

MOL for CFc000226685 (4-[[4-(Dimethylamino)phenyl]diazenyl]benzoic acid)

3D MOL for CFc000226685 (4-[[4-(Dimethylamino)phenyl]diazenyl]benzoic acid)

3D SDF for CFc000226685 (4-[[4-(Dimethylamino)phenyl]diazenyl]benzoic acid)

3D-SDF for CFc000226685 (4-[[4-(Dimethylamino)phenyl]diazenyl]benzoic acid)

PDB for CFc000226685 (4-[[4-(Dimethylamino)phenyl]diazenyl]benzoic acid)

3D PDB for CFc000226685 (4-[[4-(Dimethylamino)phenyl]diazenyl]benzoic acid)

SMILES for CFc000226685 (4-[[4-(Dimethylamino)phenyl]diazenyl]benzoic acid)

INCHI for CFc000226685 (4-[[4-(Dimethylamino)phenyl]diazenyl]benzoic acid)

Structure for CFc000226685 (4-[[4-(Dimethylamino)phenyl]diazenyl]benzoic acid)

3D Structure for CFc000226685 (4-[[4-(Dimethylamino)phenyl]diazenyl]benzoic acid)