5-(Acetylamino)-2-hydroxybenzoic acid - ≥97% , CAS No.51-59-2

CAS: 51-59-2 Cat. No.: A170719 Molecular Weight: 195.17 EC Number: 200-107-4

GRADE & PURITY ≥97%

Synonyms

5-Acetaminosalicylic Acid | 5-Acetylamino-salicylic acid | UNII-9H126Z3PF5 | A935786 | Benzoic acid, 5-(acetylamino)-2-hydroxy- | 5-(Acetylamino)salicylic acid | SCHEMBL170522 | EN300-52452 | 2-Hydroxy-5-(acetylamino)benzoic acid | 5-(Acetylamino)-2-hydro

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

5-Acetaminosalicylic Acid | 5-Acetylamino-salicylic acid | UNII-9H126Z3PF5 | A935786 | Benzoic acid, 5-(acetylamino)-2-hydroxy- | 5-(Acetylamino)salicylic acid | SCHEMBL170522 | EN300-52452 | 2-Hydroxy-5-(acetylamino)benzoic acid | 5-(Acetylamino)-2-hydro

Specifications & Purity

≥97%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 504753987
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504753987
• Canonical Smiles: CC(=O)NC1=CC(=C(C=C1)O)C(=O)O
• IUPAC Name: 5-acetamido-2-hydroxybenzoic acid
• InChIKey: GEFDRROBUCULOD-UHFFFAOYSA-N
• INCHI: 1S/C9H9NO4/c1-5(11)10-6-2-3-8(12)7(4-6)9(13)14/h2-4,12H,1H3,(H,10,11)(H,13,14)
• Isomeric SMILES: CC(=O)NC1=CC(=C(C=C1)O)C(=O)O
• Molecular Weight: 195.17
• Reaxy-Rn: 3283965
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3283965&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Acylaminobenzoic acid and derivatives
• Alternative Parents: Salicylic acids Acetanilides N-acetylarylamines Benzoic acids Benzoyl derivatives 1-hydroxy-2-unsubstituted benzenoids Vinylogous acids Acetamides Secondary carboxylic acid amides Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Acylaminobenzoic acid or derivatives - Acetanilide - Hydroxybenzoic acid - Salicylic acid - Salicylic acid or derivatives - Benzoic acid - N-acetylarylamine - Anilide - Benzoyl - N-arylamide - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Acetamide - Vinylogous acid - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Organic nitrogen compound - Organic oxide - Carbonyl group - Organopnictogen compound - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as acylaminobenzoic acid and derivatives. These are derivatives of amino benzoic acid derivatives where the amine group is N-acylated.
• 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)

KDM4C Tchem Lysine-specific demethylase 4C (1129 Activities)

Discover Target: KDM4C

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

Associated Targets(non-human)

Rattus norvegicus (775804 Activities)

Explore this target

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 195.170 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 195.053 Da
• Monoisotopic Mass: 195.053 Da
• Topological Polar Surface Area: 86.600 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 241.000
• 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