ChemFOnt: Showing chemical card for [2,2'-Biquinoline]-4,4'-dicarboxylic acid (CFc000224016)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:46:08 UTC

Chemfont ID

CFc000224016

Molecule Identification

Common Name

[2,2'-Biquinoline]-4,4'-dicarboxylic acid

Definition

[2,2'-Biquinoline]-4,4'-dicarboxylic acid, also known as bicinchoninic acid, belongs to the class of organic compounds known as quinoline carboxylic acids. These are quinolines in which the quinoline ring system is substituted by a carboxyl group at one or more positions. Based on a literature review very few articles have been published on [2,2'-Biquinoline]-4,4'-dicarboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
[2,2'-Biquinoline]-4,4'-dicarboxylate	Generator
Bicinchoninic acid	HMDB

Chemical Formula

C₂₀H₁₂N₂O₄

Average Molecular Weight

344.326

Monoisotopic Molecular Weight

344.079706874

IUPAC Name

[2,2'-biquinoline]-4,4'-dicarboxylic acid

Traditional Name

bicinchoninic acid

CAS Registry Number

Not Available

SMILES

OC(=O)C1=CC(=NC2=CC=CC=C12)C1=NC2=CC=CC=C2C(=C1)C(O)=O

InChI Identifier

InChI=1S/C20H12N2O4/c23-19(24)13-9-17(21-15-7-3-1-5-11(13)15)18-10-14(20(25)26)12-6-2-4-8-16(12)22-18/h1-10H,(H,23,24)(H,25,26)

InChI Key

AFYNADDZULBEJA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as quinoline carboxylic acids. These are quinolines in which the quinoline ring system is substituted by a carboxyl group at one or more positions.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Quinoline carboxylic acids

Direct Parent

Quinoline carboxylic acids

Alternative Parents

Substituents

Quinoline-4-carboxylic acid
Bipyridine
Pyridine carboxylic acid
Pyridine carboxylic acid or derivatives
Dicarboxylic acid or derivatives
Pyridine
Benzenoid
Heteroaromatic compound
Carboxylic acid derivative
Carboxylic acid
Azacycle
Organic oxide
Organic nitrogen compound
Organopnictogen compound
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	0.01 g/L	ALOGPS
logP	2.54	ALOGPS
logP	4.02	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	3.26	ChemAxon
pKa (Strongest Basic)	0.15	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	100.38 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	92.81 m³·mol⁻¹	ChemAxon
Polarizability	35.39 Å³	ChemAxon
Number of Rings	4	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

HMDB0244480

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

64223

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71068

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for [2,2'-Biquinoline]-4,4'-dicarboxylic acid (CFc000224016)

MOL for CFc000224016 ([2,2'-Biquinoline]-4,4'-dicarboxylic acid)

3D MOL for CFc000224016 ([2,2'-Biquinoline]-4,4'-dicarboxylic acid)

3D SDF for CFc000224016 ([2,2'-Biquinoline]-4,4'-dicarboxylic acid)

3D-SDF for CFc000224016 ([2,2'-Biquinoline]-4,4'-dicarboxylic acid)

PDB for CFc000224016 ([2,2'-Biquinoline]-4,4'-dicarboxylic acid)

3D PDB for CFc000224016 ([2,2'-Biquinoline]-4,4'-dicarboxylic acid)

SMILES for CFc000224016 ([2,2'-Biquinoline]-4,4'-dicarboxylic acid)

INCHI for CFc000224016 ([2,2'-Biquinoline]-4,4'-dicarboxylic acid)

Structure for CFc000224016 ([2,2'-Biquinoline]-4,4'-dicarboxylic acid)

3D Structure for CFc000224016 ([2,2'-Biquinoline]-4,4'-dicarboxylic acid)