ChemFOnt: Showing chemical card for 2-([1,1'-Biphenyl]-2-yl)acetic acid (CFc000224445)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:46:56 UTC

Chemfont ID

CFc000224445

Molecule Identification

Common Name

2-([1,1'-Biphenyl]-2-yl)acetic acid

Definition

2-([1,1'-Biphenyl]-2-yl)acetic acid, also known as 3-biphenylylacetic acid or traxam, belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond. Based on a literature review very few articles have been published on 2-([1,1'-Biphenyl]-2-yl)acetic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-([1,1'-Biphenyl]-2-yl)acetate	Generator
3-Biphenylylacetic acid	HMDB
4-Biphenylylacetic acid	HMDB
Traxam	HMDB
Biphenylacetic acid	HMDB
Biphenylylacetic acid	HMDB
Biphenylylacetic acid, 14C-labeled	HMDB
Felbinac	HMDB

Chemical Formula

C₁₄H₁₂O₂

Average Molecular Weight

212.248

Monoisotopic Molecular Weight

212.083729626

IUPAC Name

2-{[1,1'-biphenyl]-2-yl}acetic acid

Traditional Name

[1,1'-biphenyl]-2-ylacetic acid

CAS Registry Number

Not Available

SMILES

OC(=O)CC1=CC=CC=C1C1=CC=CC=C1

InChI Identifier

InChI=1S/C14H12O2/c15-14(16)10-12-8-4-5-9-13(12)11-6-2-1-3-7-11/h1-9H,10H2,(H,15,16)

InChI Key

YWPABLWXCWUIIT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Biphenyls and derivatives

Direct Parent

Biphenyls and derivatives

Alternative Parents

Substituents

Biphenyl
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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	0.044 g/L	ALOGPS
logP	3.37	ALOGPS
logP	3.26	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	4.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	62.5 m³·mol⁻¹	ChemAxon
Polarizability	22.63 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0244909

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

231364

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

263373

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-([1,1'-Biphenyl]-2-yl)acetic acid (CFc000224445)

MOL for CFc000224445 (2-([1,1'-Biphenyl]-2-yl)acetic acid)

3D MOL for CFc000224445 (2-([1,1'-Biphenyl]-2-yl)acetic acid)

3D SDF for CFc000224445 (2-([1,1'-Biphenyl]-2-yl)acetic acid)

3D-SDF for CFc000224445 (2-([1,1'-Biphenyl]-2-yl)acetic acid)

PDB for CFc000224445 (2-([1,1'-Biphenyl]-2-yl)acetic acid)

3D PDB for CFc000224445 (2-([1,1'-Biphenyl]-2-yl)acetic acid)

SMILES for CFc000224445 (2-([1,1'-Biphenyl]-2-yl)acetic acid)

INCHI for CFc000224445 (2-([1,1'-Biphenyl]-2-yl)acetic acid)

Structure for CFc000224445 (2-([1,1'-Biphenyl]-2-yl)acetic acid)

3D Structure for CFc000224445 (2-([1,1'-Biphenyl]-2-yl)acetic acid)