ChemFOnt: Showing chemical card for 1,2-Bis(2-aminophenoxy)ethane N,N,N',N'-tetraacetic acid acetoxymethyl ester (CFc000224111)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:46:19 UTC

Chemfont ID

CFc000224111

Molecule Identification

Common Name

1,2-Bis(2-aminophenoxy)ethane N,N,N',N'-tetraacetic acid acetoxymethyl ester

Definition

1,2-Bis(2-aminophenoxy)ethane N,N,N',N'-tetraacetic acid acetoxymethyl ester, also known as bapta-am, belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups. Based on a literature review very few articles have been published on 1,2-Bis(2-aminophenoxy)ethane N,N,N',N'-tetraacetic acid acetoxymethyl ester.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1,2-Bis(2-aminophenoxy)ethane N,N,n',n'-tetraacetate acetoxymethyl ester	Generator
2-({2-[(acetyloxy)methoxy]-2-oxoethyl}[2-(2-{2-[bis(carboxymethyl)amino]phenoxy}ethoxy)phenyl]amino)acetate	HMDB
BAPTA-am	HMDB
1,2-Bis(O-aminophenoxy)ethane N,N,n',n'-tetraacetic acid acetoxymethyl ester	HMDB

Chemical Formula

C₂₅H₂₈N₂O₁₂

Average Molecular Weight

548.501

Monoisotopic Molecular Weight

548.16422435

IUPAC Name

2-({2-[(acetyloxy)methoxy]-2-oxoethyl}[2-(2-{2-[bis(carboxymethyl)amino]phenoxy}ethoxy)phenyl]amino)acetic acid

Traditional Name

({2-[(acetyloxy)methoxy]-2-oxoethyl}[2-(2-{2-[bis(carboxymethyl)amino]phenoxy}ethoxy)phenyl]amino)acetic acid

CAS Registry Number

Not Available

SMILES

CC(=O)OCOC(=O)CN(CC(O)=O)C1=CC=CC=C1OCCOC1=CC=CC=C1N(CC(O)=O)CC(O)=O

InChI Identifier

InChI=1S/C25H28N2O12/c1-17(28)38-16-39-25(35)15-27(14-24(33)34)19-7-3-5-9-21(19)37-11-10-36-20-8-4-2-6-18(20)26(12-22(29)30)13-23(31)32/h2-9H,10-16H2,1H3,(H,29,30)(H,31,32)(H,33,34)

InChI Key

ZYOUCRHWAYJCPN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Pentacarboxylic acids and derivatives

Direct Parent

Pentacarboxylic acids and derivatives

Alternative Parents

Substituents

Pentacarboxylic acid or derivatives
Alpha-amino acid ester
Alpha-amino acid
Alpha-amino acid or derivatives
Aminophenyl ether
Phenoxy compound
Phenol ether
Tertiary aliphatic/aromatic amine
Dialkylarylamine
Aniline or substituted anilines
Alkyl aryl ether
Acylal
Benzenoid
Monocyclic benzene moiety
Tertiary amine
Amino acid
Amino acid or derivatives
Carboxylic acid ester
Acetal
Ether
Carboxylic acid
Hydrocarbon derivative
Carbonyl group
Organonitrogen compound
Organooxygen compound
Amine
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
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	0.023 g/L	ALOGPS
logP	1.75	ALOGPS
logP	1.59	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	3.17	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	189.44 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	131.29 m³·mol⁻¹	ChemAxon
Polarizability	52.47 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0244575

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

2299158

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3034747

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 1,2-Bis(2-aminophenoxy)ethane N,N,N',N'-tetraacetic acid acetoxymethyl ester (CFc000224111)

MOL for CFc000224111 (1,2-Bis(2-aminophenoxy)ethane N,N,N',N'-tetraacetic acid acetoxymethyl ester)

3D MOL for CFc000224111 (1,2-Bis(2-aminophenoxy)ethane N,N,N',N'-tetraacetic acid acetoxymethyl ester)

3D SDF for CFc000224111 (1,2-Bis(2-aminophenoxy)ethane N,N,N',N'-tetraacetic acid acetoxymethyl ester)

3D-SDF for CFc000224111 (1,2-Bis(2-aminophenoxy)ethane N,N,N',N'-tetraacetic acid acetoxymethyl ester)

PDB for CFc000224111 (1,2-Bis(2-aminophenoxy)ethane N,N,N',N'-tetraacetic acid acetoxymethyl ester)

3D PDB for CFc000224111 (1,2-Bis(2-aminophenoxy)ethane N,N,N',N'-tetraacetic acid acetoxymethyl ester)

SMILES for CFc000224111 (1,2-Bis(2-aminophenoxy)ethane N,N,N',N'-tetraacetic acid acetoxymethyl ester)

INCHI for CFc000224111 (1,2-Bis(2-aminophenoxy)ethane N,N,N',N'-tetraacetic acid acetoxymethyl ester)

Structure for CFc000224111 (1,2-Bis(2-aminophenoxy)ethane N,N,N',N'-tetraacetic acid acetoxymethyl ester)

3D Structure for CFc000224111 (1,2-Bis(2-aminophenoxy)ethane N,N,N',N'-tetraacetic acid acetoxymethyl ester)