Ethyl 2,5-dihydroxybenzoate - ≥96% , CAS No.3943-91-7

CAS: 3943-91-7 Cat. No.: E344282 Molecular Weight: 182.17 EC Number: 223-530-6

GRADE & PURITY ≥96%

Synonyms

Benzoic acid, 2,5-dihydroxy-, ethyl ester | AKOS022641002 | DTXSID90192600 | Ethyl 2,5-dihydroxybenzoate # | ETHYL 2 5-DIHYDROXYBENZOATE 97 | 2,5-dihydroxybenzoic acid ethyl ester | Gentisic acid, ethyl ester | F87452 | 2,5-dihydroxybenzoic acid, ethyl e

Storage

Room temperature

Shipped In

Normal

Overview

Product description：

Ethyl 2,5-dihydroxybenzoate, also known as ethyl gentisate, is an aromatic ester. It can be synthesized from 2,5-dihydroxybenzoic acid by esterification process with absolute ethanol.

Application：

Ethyl 2,5-dihydroxybenzoate may be used for developing fourth generation acid dendrons.

Specifications

Synonyms

Benzoic acid, 2, 5-dihydroxy-, ethyl ester | AKOS022641002 | DTXSID90192600 | Ethyl 2, 5-dihydroxybenzoate # | ETHYL 2 5-DIHYDROXYBENZOATE 97 | 2, 5-dihydroxybenzoic acid ethyl ester | Gentisic acid, ethyl ester | F87452 | 2, 5-dihydroxybenzoic acid, ethyl e

Specifications & Purity

≥96%

Storage

Room temperature

Shipped In

Normal

Action Type

ACTIVATOR

Purity

≥96%

Names and Identifiers

• Pubchem Sid: 504755189
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504755189
• Canonical Smiles: CCOC(=O)C1=C(C=CC(=C1)O)O
• IUPAC Name: ethyl 2,5-dihydroxybenzoate
• InChIKey: GCUPAENRSCPHBM-UHFFFAOYSA-N
• INCHI: 1S/C9H10O4/c1-2-13-9(12)7-5-6(10)3-4-8(7)11/h3-5,10-11H,2H2,1H3
• Isomeric SMILES: CCOC(=O)C1=C(C=CC(=C1)O)O
• WGK Germany: 3
• Molecular Weight: 182.17
• Reaxy-Rn: 3031093
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3031093&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Benzoic acid esters
          • Level6 m-Hydroxybenzoic acid esters

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Benzoic acid esters
• Direct Parent: m-Hydroxybenzoic acid esters
• Alternative Parents: o-Hydroxybenzoic acid esters Salicylic acid and derivatives Hydroquinones Benzoyl derivatives 1-hydroxy-2-unsubstituted benzenoids Vinylogous acids Carboxylic acid esters Monocarboxylic acids and derivatives Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: M-hydroxybenzoic acid ester - O-hydroxybenzoic acid ester - Dihydroxybenzoic acid - Salicylic acid or derivatives - Benzoyl - Hydroquinone - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Vinylogous acid - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organooxygen compound - Organic oxide - Organic oxygen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as m-hydroxybenzoic acid esters. These are benzoic acid esters where the benzene ring is meta-substituted with a hydroxy group.
• 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)

CA1 Tclin Carbonic anhydrase 1 (1 Activities)

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CA2 Tclin Carbonic anhydrase 2 (1 Activities)

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CA12 Tclin Carbonic anhydrase 12 (1 Activities)

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CA14 Tclin Carbonic anhydrase 14 (1 Activities)

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CA9 Tclin Carbonic anhydrase 9 (1 Activities)

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CA7 Tclin Carbonic anhydrase 7 (1 Activities)

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CA2 Tclin Carbonic anhydrase II (17698 Activities)

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CA1 Tclin Carbonic anhydrase I (13240 Activities)

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CA14 Tclin Carbonic anhydrase XIV (1305 Activities)

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CA12 Tclin Carbonic anhydrase XII (6231 Activities)

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Associated Targets(non-human)

Ca7 Carbonic anhydrase VII (3 Activities)

Discover Target: Ca7

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Mechanisms of Action

Chemical and Physical Properties

• Melt Point(°C): 77-81° C (lit.)
• Molecular Weight: 182.170 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 182.058 Da
• Monoisotopic Mass: 182.058 Da
• Topological Polar Surface Area: 66.800 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 180.000
• 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