ChemFOnt: Showing chemical card for 3-{[hydroxy(3-hydroxyphenyl)methylidene]amino}propanoic acid (CFc000152606)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:36:29 UTC

Chemfont ID

CFc000152606

Molecule Identification

Common Name

3-{[hydroxy(3-hydroxyphenyl)methylidene]amino}propanoic acid

Definition

SCHEMBL3197946 belongs to the class of organic compounds known as 1-hydroxy-4-unsubstituted benzenoids. These are phenols that are unsubstituted at the 4-position. Based on a literature review very few articles have been published on SCHEMBL3197946.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₀H₁₁NO₄

Average Molecular Weight

209.201

Monoisotopic Molecular Weight

209.068807838

IUPAC Name

3-{[hydroxy(3-hydroxyphenyl)methylidene]amino}propanoic acid

Traditional Name

3-{[hydroxy(3-hydroxyphenyl)methylidene]amino}propanoic acid

CAS Registry Number

Not Available

SMILES

OC(=O)CCN=C(O)C1=CC(O)=CC=C1

InChI Identifier

InChI=1S/C10H11NO4/c12-8-3-1-2-7(6-8)10(15)11-5-4-9(13)14/h1-3,6,12H,4-5H2,(H,11,15)(H,13,14)

InChI Key

QFUNNWRGLZYTPR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1-hydroxy-4-unsubstituted benzenoids. These are phenols that are unsubstituted at the 4-position.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenols

Sub Class

1-hydroxy-4-unsubstituted benzenoids

Direct Parent

1-hydroxy-4-unsubstituted benzenoids

Alternative Parents

Substituents

1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.67 g/L	ALOGPS
logP	0.7	ALOGPS
logP	0.21	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	3.29	ChemAxon
pKa (Strongest Basic)	4.72	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	90.12 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	53.32 m³·mol⁻¹	ChemAxon
Polarizability	20.83 Å³	ChemAxon
Number of Rings	1	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

HMDB0172198

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

11858133

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16773120

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3-{[hydroxy(3-hydroxyphenyl)methylidene]amino}propanoic acid (CFc000152606)

MOL for CFc000152606 (3-{[hydroxy(3-hydroxyphenyl)methylidene]amino}propanoic acid)

3D MOL for CFc000152606 (3-{[hydroxy(3-hydroxyphenyl)methylidene]amino}propanoic acid)

3D SDF for CFc000152606 (3-{[hydroxy(3-hydroxyphenyl)methylidene]amino}propanoic acid)

3D-SDF for CFc000152606 (3-{[hydroxy(3-hydroxyphenyl)methylidene]amino}propanoic acid)

PDB for CFc000152606 (3-{[hydroxy(3-hydroxyphenyl)methylidene]amino}propanoic acid)

3D PDB for CFc000152606 (3-{[hydroxy(3-hydroxyphenyl)methylidene]amino}propanoic acid)

SMILES for CFc000152606 (3-{[hydroxy(3-hydroxyphenyl)methylidene]amino}propanoic acid)

INCHI for CFc000152606 (3-{[hydroxy(3-hydroxyphenyl)methylidene]amino}propanoic acid)

Structure for CFc000152606 (3-{[hydroxy(3-hydroxyphenyl)methylidene]amino}propanoic acid)

3D Structure for CFc000152606 (3-{[hydroxy(3-hydroxyphenyl)methylidene]amino}propanoic acid)