3-Amino-4-hydroxybenzenesulfonic acid - ≥98% , CAS No.98-37-3

CAS: 98-37-3 Cat. No.: A105688 Molecular Weight: 189.19 Beilstein Registry Number: 514765 EC Number: 202-662-8

GRADE & PURITY ≥98%

Synonyms

1-Hydroxy-2-aminobenzene-4-sulfonic acid | EINECS 202-662-8 | 2-Amino-1-phenol-4-sulfonic acid | 1-Phenol-4-sulfonic acid, 2-amino | E70308 | 4-Hydroxymetanilic acid | EN300-126715 | Q20059738 | AC-10750 | CCRIS 4584 | Metanilic acid, 4-hydroxy- | DTXCID4

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

1-Hydroxy-2-aminobenzene-4-sulfonic acid | EINECS 202-662-8 | 2-Amino-1-phenol-4-sulfonic acid | 1-Phenol-4-sulfonic acid, 2-amino | E70308 | 4-Hydroxymetanilic acid | EN300-126715 | Q20059738 | AC-10750 | CCRIS 4584 | Metanilic acid, 4-hydroxy- | DTXCID4

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=CC(=C(C=C1S(=O)(=O)O)N)O
• IUPAC Name: 3-amino-4-hydroxybenzenesulfonic acid
• InChIKey: ULUIMLJNTCECJU-UHFFFAOYSA-N
• INCHI: 1S/C6H7NO4S/c7-5-3-4(12(9,10)11)1-2-6(5)8/h1-3,8H,7H2,(H,9,10,11)
• Isomeric SMILES: C1=CC(=C(C=C1S(=O)(=O)O)N)O
• WGK Germany: 1
• UN Number: 2585
• Packing Group: III
• Molecular Weight: 189.19
• Beilstein: 514765
• Reaxy-Rn: 514765
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=514765&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzenesulfonic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzenesulfonic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzenesulfonic acids and derivatives
• Alternative Parents: Benzenesulfonyl compounds 1-sulfo,2-unsubstituted aromatic compounds o-Aminophenols Aniline and substituted anilines 1-hydroxy-2-unsubstituted benzenoids Sulfonyls Organosulfonic acids Primary amines Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzenesulfonate - Arylsulfonic acid or derivatives - Benzenesulfonyl group - 1-sulfo,2-unsubstituted aromatic compound - Aminophenol - O-aminophenol - Aniline or substituted anilines - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Organosulfonic acid - Amine - Hydrocarbon derivative - Organic oxide - Primary amine - Organopnictogen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzenesulfonic acids and derivatives. These are organic compounds containing a sulfonic acid or a derivative thereof that is linked to a benzene ring.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

Discover Target: ALDH1A1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

HSD17B10 Tchem Endoplasmic reticulum-associated amyloid beta-peptide-binding protein (20669 Activities)

Discover Target: HSD17B10

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 Activities)

Discover Target: APEX1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Ppard Peroxisome proliferator-activated receptor delta (358 Activities)

Discover Target: Ppard

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Rorc Nuclear receptor ROR-gamma (89407 Activities)

Discover Target: Rorc

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Melt Point(°C): 300°C
• Molecular Weight: 189.190 g/mol
• XLogP3: -0.100
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 189.01 Da
• Monoisotopic Mass: 189.01 Da
• Topological Polar Surface Area: 109.000 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 245.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

References

1. Qiu-feng Lan, Wen-chang Wang, Xiao-hui Chen, Zhi-dong Chen.  (2023)  A Novel Solid-State Electrochemiluminescence Sensor Based on poly(3-amino-4 hydroxybenzenesulfonic acid) /Ru(bpy)3 2+ Modified Electrode for Determination of Malachite Green.  International Journal of Electrochemical Science,      [PMID:] [10.20964/2017.07.50]

2. Ting Huang, Wanru Zhang, Xiaoyun Lei, Huijuan Chen, Chenchen Lin, Xiaoping Wu.  (2021)  Rapid polymerization of polyhedral oligomeric siloxane-based zwitterionic sulfoalkylbetaine monolithic column in ionic liquid for hydrophilic interaction capillary electrochromatography.  JOURNAL OF CHROMATOGRAPHY A,      [PMID:34749184] [10.1016/j.chroma.2021.462651]

3. Jing Zhang, Xiaojian Xu, Lu Chen.  (2018)  An ultrasensitive electrochemical bisphenol A sensor based on hierarchical Ce-metal-organic framework modified with cetyltrimethylammonium bromide.  SENSORS AND ACTUATORS B-CHEMICAL,      [PMID:] [10.1016/j.snb.2018.01.170]

4. Qianjin Li, Xiaoxiao Hong, Menghua Dou, Shuying Guan, Jianlin Li.  (2025)  Molecularly imprinted Fe3O4 nanoparticles-based magnetic 3D photonic crystal microspheres for specific adsorption of aflatoxin B1 in grains.  FOOD CHEMISTRY,      [PMID:39999545] [10.1016/j.foodchem.2025.143530]