ChemFOnt: Showing chemical card for 2-Biphenyl-4-yl-1-(1H-tetrazol-5-yl)ethylaminoethyl phosphonic acid (CFc000229401)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:56:05 UTC

Chemfont ID

CFc000229401

Molecule Identification

Common Name

2-Biphenyl-4-yl-1-(1H-tetrazol-5-yl)ethylaminoethyl phosphonic acid

Definition

2-Biphenyl-4-yl-1-(1H-tetrazol-5-yl)ethylaminoethyl phosphonic acid 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-Biphenyl-4-yl-1-(1H-tetrazol-5-yl)ethylaminoethyl phosphonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Biphenyl-4-yl-1-(1H-tetrazol-5-yl)ethylaminoethyl phosphonate	Generator

Chemical Formula

C₂₈H₂₆N₅O₃P

Average Molecular Weight

511.522

Monoisotopic Molecular Weight

511.177326715

IUPAC Name

diphenyl {[(2-{[1,1'-biphenyl]-4-yl}-1-(2H-1,2,3,4-tetrazol-5-yl)ethyl)amino]methyl}phosphonate

Traditional Name

diphenyl [(2-{[1,1'-biphenyl]-4-yl}-1-(2H-1,2,3,4-tetrazol-5-yl)ethyl)amino]methylphosphonate

CAS Registry Number

Not Available

SMILES

O=P(CNC(CC1=CC=C(C=C1)C1=CC=CC=C1)C1=NNN=N1)(OC1=CC=CC=C1)OC1=CC=CC=C1

InChI Identifier

InChI=1S/C28H26N5O3P/c34-37(35-25-12-6-2-7-13-25,36-26-14-8-3-9-15-26)21-29-27(28-30-32-33-31-28)20-22-16-18-24(19-17-22)23-10-4-1-5-11-23/h1-19,27,29H,20-21H2,(H,30,31,32,33)

InChI Key

AHIFMZUYRNPRJK-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
Amphetamine or derivatives
Phenoxy compound
Phosphonic acid diester
Phosphonic acid ester
Azole
Organophosphonic acid derivative
Tetrazole
Heteroaromatic compound
Secondary amine
Organoheterocyclic compound
Azacycle
Organic oxide
Organophosphorus compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Organic oxygen compound
Hydrocarbon derivative
Amine
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	0.00093 g/L	ALOGPS
logP	4.53	ALOGPS
logP	6.72	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	7.19	ChemAxon
pKa (Strongest Basic)	4.37	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	102.02 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	144.11 m³·mol⁻¹	ChemAxon
Polarizability	52.75 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0249867

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

16243245

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

23193591

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-Biphenyl-4-yl-1-(1H-tetrazol-5-yl)ethylaminoethyl phosphonic acid (CFc000229401)

MOL for CFc000229401 (2-Biphenyl-4-yl-1-(1H-tetrazol-5-yl)ethylaminoethyl phosphonic acid)

3D MOL for CFc000229401 (2-Biphenyl-4-yl-1-(1H-tetrazol-5-yl)ethylaminoethyl phosphonic acid)

3D SDF for CFc000229401 (2-Biphenyl-4-yl-1-(1H-tetrazol-5-yl)ethylaminoethyl phosphonic acid)

3D-SDF for CFc000229401 (2-Biphenyl-4-yl-1-(1H-tetrazol-5-yl)ethylaminoethyl phosphonic acid)

PDB for CFc000229401 (2-Biphenyl-4-yl-1-(1H-tetrazol-5-yl)ethylaminoethyl phosphonic acid)

3D PDB for CFc000229401 (2-Biphenyl-4-yl-1-(1H-tetrazol-5-yl)ethylaminoethyl phosphonic acid)

SMILES for CFc000229401 (2-Biphenyl-4-yl-1-(1H-tetrazol-5-yl)ethylaminoethyl phosphonic acid)

INCHI for CFc000229401 (2-Biphenyl-4-yl-1-(1H-tetrazol-5-yl)ethylaminoethyl phosphonic acid)

Structure for CFc000229401 (2-Biphenyl-4-yl-1-(1H-tetrazol-5-yl)ethylaminoethyl phosphonic acid)

3D Structure for CFc000229401 (2-Biphenyl-4-yl-1-(1H-tetrazol-5-yl)ethylaminoethyl phosphonic acid)