ChemFOnt: Showing chemical card for 7-Amino-4-hydroxy-2-naphthalenesulfonic acid (CFc000223021)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:44:19 UTC

Chemfont ID

CFc000223021

Molecule Identification

Common Name

7-Amino-4-hydroxy-2-naphthalenesulfonic acid

Definition

7-amino-4-hydroxy-2-naphthalenesulfonic acid, also known as 7-NH2-4-OH-2-nsa, belongs to the class of organic compounds known as 2-naphthalene sulfonates. These are organic aromatic compounds that contain a naphthalene moiety that carries a sulfonic acid group at the 2-position. Naphthalene is a bicyclic compound that is made up of two fused benzene ring. 7-amino-4-hydroxy-2-naphthalenesulfonic acid is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on 7-amino-4-hydroxy-2-naphthalenesulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
7-Amino-4-hydroxy-2-naphthalenesulfonate	Generator
7-Amino-4-hydroxy-2-naphthalenesulphonate	Generator
7-Amino-4-hydroxy-2-naphthalenesulphonic acid	Generator
7-NH2-4-OH-2-NSA	MeSH
7-amino-4-Hydroxy-2-naphthalenesulfonic acid	MeSH

Chemical Formula

C₁₀H₉NO₄S

Average Molecular Weight

239.25

Monoisotopic Molecular Weight

239.025228948

IUPAC Name

7-amino-4-hydroxynaphthalene-2-sulfonic acid

Traditional Name

7-amino-4-hydroxynaphthalene-2-sulfonic acid

CAS Registry Number

87-02-5

SMILES

NC1=CC=C2C(O)=CC(=CC2=C1)S(O)(=O)=O

InChI Identifier

InChI=1S/C10H9NO4S/c11-7-1-2-9-6(3-7)4-8(5-10(9)12)16(13,14)15/h1-5,12H,11H2,(H,13,14,15)

InChI Key

KYARBIJYVGJZLB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2-naphthalene sulfonates. These are organic aromatic compounds that contain a naphthalene moiety that carries a sulfonic acid group at the 2-position. Naphthalene is a bicyclic compound that is made up of two fused benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Naphthalenes

Sub Class

Naphthalene sulfonic acids and derivatives

Direct Parent

2-naphthalene sulfonates

Alternative Parents

Substituents

2-naphthalene sulfonate
2-naphthalene sulfonic acid or derivatives
1-naphthol
Arylsulfonic acid or derivatives
1-sulfo,2-unsubstituted aromatic compound
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Organosulfonic acid
Sulfonyl
Amine
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Primary amine
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

naphthols (CHEBI:87316 )
aminonaphthalenesulfonic acid (CHEBI:87316 )

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	2.01 g/L	ALOGPS
logP	-0.71	ALOGPS
logP	0.79	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	-2	ChemAxon
pKa (Strongest Basic)	3.69	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	100.62 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	59.81 m³·mol⁻¹	ChemAxon
Polarizability	22.6 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

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

6606

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6868

PDB ID

Not Available

ChEBI ID

87316

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 7-Amino-4-hydroxy-2-naphthalenesulfonic acid (CFc000223021)

MOL for CFc000223021 (7-Amino-4-hydroxy-2-naphthalenesulfonic acid)

3D MOL for CFc000223021 (7-Amino-4-hydroxy-2-naphthalenesulfonic acid)

3D SDF for CFc000223021 (7-Amino-4-hydroxy-2-naphthalenesulfonic acid)

3D-SDF for CFc000223021 (7-Amino-4-hydroxy-2-naphthalenesulfonic acid)

PDB for CFc000223021 (7-Amino-4-hydroxy-2-naphthalenesulfonic acid)

3D PDB for CFc000223021 (7-Amino-4-hydroxy-2-naphthalenesulfonic acid)

SMILES for CFc000223021 (7-Amino-4-hydroxy-2-naphthalenesulfonic acid)

INCHI for CFc000223021 (7-Amino-4-hydroxy-2-naphthalenesulfonic acid)

Structure for CFc000223021 (7-Amino-4-hydroxy-2-naphthalenesulfonic acid)

3D Structure for CFc000223021 (7-Amino-4-hydroxy-2-naphthalenesulfonic acid)