Gentisuric Acid - ≥98% , CAS No.25351-24-0

CAS: 25351-24-0 Cat. No.: G156800 Molecular Weight: 211.17 EC Number: 808-859-0

GRADE & PURITY ≥98%

Synonyms

2-((2,5-DIHYDROXYPHENYL)FORMAMIDO)ACETIC ACID | 2-(2,5-dihydroxybenzamido)acetic acid | T72171 | GENTISURICACID | AKOS028108644 | MFCD00059630 | [(2,5-Dihydroxybenzoyl)amino]acetic acid, AldrichCPR | DTXSID10179998 | G0220 | N-(2,5-Dihydroxybenzoyl)glycin

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

2-((2, 5-DIHYDROXYPHENYL)FORMAMIDO)ACETIC ACID | 2-(2, 5-dihydroxybenzamido)acetic acid | T72171 | GENTISURICACID | AKOS028108644 | MFCD00059630 | [(2, 5-Dihydroxybenzoyl)amino]acetic acid, AldrichCPR | DTXSID10179998 | G0220 | N-(2, 5-Dihydroxybenzoyl)glycin

Specifications & Purity

≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504757510
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504757510
• Canonical Smiles: C1=CC(=C(C=C1O)C(=O)NCC(=O)O)O
• IUPAC Name: 2-[(2,5-dihydroxybenzoyl)amino]acetic acid
• InChIKey: FBFATOOJCPDQOZ-UHFFFAOYSA-N
• INCHI: 1S/C9H9NO5/c11-5-1-2-7(12)6(3-5)9(15)10-4-8(13)14/h1-3,11-12H,4H2,(H,10,15)(H,13,14)
• Isomeric SMILES: C1=CC(=C(C=C1O)C(=O)NCC(=O)O)O
• Molecular Weight: 211.17
• Reaxy-Rn: 18830886
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=18830886&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Benzamides
          • Level6 Hippuric acids and derivatives
            • Level7 Hippuric acids

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Benzamides - Hippuric acids and derivatives
• Direct Parent: Hippuric acids
• Alternative Parents: N-acyl-alpha amino acids Salicylamides Hydroquinones Benzoyl derivatives 1-hydroxy-2-unsubstituted benzenoids Vinylogous acids Secondary carboxylic acid amides Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Hippuric acid - N-acyl-alpha-amino acid - N-acyl-alpha amino acid or derivatives - Alpha-amino acid or derivatives - Salicylic acid or derivatives - Salicylamide - Benzoyl - Hydroquinone - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Vinylogous acid - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Organopnictogen compound - Carbonyl group - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as hippuric acids. These are compounds containing hippuric acid, which consists of a of a benzoyl group linked to the N-terminal of a glycine.
• 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

Chemical and Physical Properties

• Melt Point(°C): 221-224°C
• Molecular Weight: 211.170 g/mol
• XLogP3: 0.600
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 211.048 Da
• Monoisotopic Mass: 211.048 Da
• Topological Polar Surface Area: 107.000 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 255.000
• 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