ChemFOnt: Showing chemical card for Benzoic acid, 4-[[(2,5-dihydroxyphenyl)methyl]amino]-, methyl ester (CFc000224132)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:46:21 UTC

Chemfont ID

CFc000224132

Molecule Identification

Common Name

Benzoic acid, 4-[[(2,5-dihydroxyphenyl)methyl]amino]-, methyl ester

Definition

methyl 4-{[(2,5-dihydroxyphenyl)methyl]amino}benzoate belongs to the class of organic compounds known as phenylbenzamines. These are aromatic compounds consisting of a benzyl group that is N-linked to a benzamine. Based on a literature review very few articles have been published on methyl 4-{[(2,5-dihydroxyphenyl)methyl]amino}benzoate.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Methyl 4-{[(2,5-dihydroxyphenyl)methyl]amino}benzoic acid	Generator
Benzoate, 4-[[(2,5-dihydroxyphenyl)methyl]amino]-, methyl ester	Generator
Tyrphostin ag957	MeSH

Chemical Formula

C₁₅H₁₅NO₄

Average Molecular Weight

273.288

Monoisotopic Molecular Weight

273.100107967

IUPAC Name

methyl 4-{[(2,5-dihydroxyphenyl)methyl]amino}benzoate

Traditional Name

methyl 4-{[(2,5-dihydroxyphenyl)methyl]amino}benzoate

CAS Registry Number

Not Available

SMILES

COC(=O)C1=CC=C(NCC2=C(O)C=CC(O)=C2)C=C1

InChI Identifier

InChI=1S/C15H15NO4/c1-20-15(19)10-2-4-12(5-3-10)16-9-11-8-13(17)6-7-14(11)18/h2-8,16-18H,9H2,1H3

InChI Key

QSFREBZMBNRGOK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylbenzamines. These are aromatic compounds consisting of a benzyl group that is N-linked to a benzamine.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenylmethylamines

Direct Parent

Phenylbenzamines

Alternative Parents

Substituents

Phenylbenzamine
Aminobenzoic acid or derivatives
Benzoate ester
Benzoic acid or derivatives
Benzoyl
Benzylamine
Hydroquinone
Phenylalkylamine
Aniline or substituted anilines
1-hydroxy-2-unsubstituted benzenoid
Phenol
Secondary aliphatic/aromatic amine
Aralkylamine
Methyl ester
Amino acid or derivatives
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Secondary amine
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Amine
Organic nitrogen compound
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	0.19 g/L	ALOGPS
logP	2.9	ALOGPS
logP	2.57	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	9.46	ChemAxon
pKa (Strongest Basic)	2.28	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	78.79 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	76.85 m³·mol⁻¹	ChemAxon
Polarizability	28.84 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

HMDB0244596

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

1980

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Benzoic acid, 4-[[(2,5-dihydroxyphenyl)methyl]amino]-, methyl ester (CFc000224132)

MOL for CFc000224132 (Benzoic acid, 4-[[(2,5-dihydroxyphenyl)methyl]amino]-, methyl ester)

3D MOL for CFc000224132 (Benzoic acid, 4-[[(2,5-dihydroxyphenyl)methyl]amino]-, methyl ester)

3D SDF for CFc000224132 (Benzoic acid, 4-[[(2,5-dihydroxyphenyl)methyl]amino]-, methyl ester)

3D-SDF for CFc000224132 (Benzoic acid, 4-[[(2,5-dihydroxyphenyl)methyl]amino]-, methyl ester)

PDB for CFc000224132 (Benzoic acid, 4-[[(2,5-dihydroxyphenyl)methyl]amino]-, methyl ester)

3D PDB for CFc000224132 (Benzoic acid, 4-[[(2,5-dihydroxyphenyl)methyl]amino]-, methyl ester)

SMILES for CFc000224132 (Benzoic acid, 4-[[(2,5-dihydroxyphenyl)methyl]amino]-, methyl ester)

INCHI for CFc000224132 (Benzoic acid, 4-[[(2,5-dihydroxyphenyl)methyl]amino]-, methyl ester)

Structure for CFc000224132 (Benzoic acid, 4-[[(2,5-dihydroxyphenyl)methyl]amino]-, methyl ester)

3D Structure for CFc000224132 (Benzoic acid, 4-[[(2,5-dihydroxyphenyl)methyl]amino]-, methyl ester)