Methyl 2,4-dihydroxybenzoate - ≥98% , CAS No.2150-47-2

CAS: 2150-47-2 Cat. No.: M117626 Molecular Weight: 168.15 Beilstein Registry Number: 10(3)1373 EC Number: 218-428-3

GRADE & PURITY ≥98%

Synonyms

methyl 2,4 dihydroxybenzoate | MFCD00002276 | SCHEMBL382883 | beta-Resorcylic Acid Methyl Ester | Methyl 4-hydroxysalicylate | Methyl benzoate, 2,4-dihydroxy- | STL194098 | BDBM50428378 | CK2219 | F1982-0001 | Z25218921 | EN300-109864 | DS-15488 | AKOS000

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

methyl 2, 4 dihydroxybenzoate | MFCD00002276 | SCHEMBL382883 | beta-Resorcylic Acid Methyl Ester | Methyl 4-hydroxysalicylate | Methyl benzoate, 2, 4-dihydroxy- | STL194098 | BDBM50428378 | CK2219 | F1982-0001 | Z25218921 | EN300-109864 | DS-15488 | AKOS000

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488182261
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488182261
• Canonical Smiles: COC(=O)C1=C(C=C(C=C1)O)O
• IUPAC Name: methyl 2,4-dihydroxybenzoate
• InChIKey: IIFCLXHRIYTHPV-UHFFFAOYSA-N
• INCHI: 1S/C8H8O4/c1-12-8(11)6-3-2-5(9)4-7(6)10/h2-4,9-10H,1H3
• Isomeric SMILES: COC(=O)C1=C(C=C(C=C1)O)O
• WGK Germany: 3
• Molecular Weight: 168.15
• Beilstein: 10(3)1373
• Reaxy-Rn: 2087893
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2087893&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 p-Hydroxybenzoic acid esters
            • Level7 p-Hydroxybenzoic acid alkyl esters

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Benzoic acid esters - p-Hydroxybenzoic acid esters
• Direct Parent: p-Hydroxybenzoic acid alkyl esters
• Alternative Parents: o-Hydroxybenzoic acid esters Salicylic acid and derivatives Resorcinols Benzoyl derivatives 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Vinylogous acids Methyl esters Monocarboxylic acids and derivatives Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: P-hydroxybenzoic acid alkyl ester - O-hydroxybenzoic acid ester - Dihydroxybenzoic acid - Salicylic acid or derivatives - Resorcinol - Benzoyl - Phenol - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Vinylogous acid - Methyl ester - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as p-hydroxybenzoic acid alkyl esters. These are aromatic compounds containing a benzoic acid, which is esterified with an alkyl group and para-substituted with a hydroxyl 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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PDK2 Tchem Pyruvate dehydrogenase kinase isoform 2 (894 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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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

PDK4 Tchem Pyruvate dehydrogenase kinase isoform 4 (177 Activities)

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

CA9 Tclin Carbonic anhydrase IX (8255 Activities)

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Associated Targets(non-human)

Ca7 Carbonic anhydrase VII (3 Activities)

Discover Target: Ca7

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

Ralstonia solanacearum (520 Activities)

Explore this target

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Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in Methanol
• Melt Point(°C): 119°C
• Molecular Weight: 168.150 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 168.042 Da
• Monoisotopic Mass: 168.042 Da
• Topological Polar Surface Area: 66.800 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 168.000
• 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. Yao Jian, Gui Lun, Yin Shaocheng.  (2021)  A novel esterase from a soil metagenomic library displaying a broad substrate range.  AMB Express,  11  (1): (1-10).  [PMID:33666762] [10.1186/s13568-021-01198-5]

2. Junli Xiao, Jianbo Jin, Shanyi Chen, Jianfeng Zhang, Peijian Cao, Li-Juan Mao, Ran Li.  (2024)  Methyl benzoate-related compounds as potential repellents and fumigants for the control of cigarette beetle, Lasioderma serricorne (F.).  JOURNAL OF STORED PRODUCTS RESEARCH,      [PMID:] [10.1016/j.jspr.2024.102276]