Methyl 2,6-dihydroxybenzoate - ≥98% , CAS No.2150-45-0

CAS: 2150-45-0 Cat. No.: M138488 Peso molecular: 168.15 Número EC: 624-891-6

GRADE & PURITY ≥98%

Synonyms

2,6-Dihydroxybenzoic acid, methyl ester | DTXSID40334174 | Benzoic acid, 2,6-dihydroxy-, methyl ester | D1461 | J-014112 | SCHEMBL1519936 | HY-W001154 | Methyl 2,6-dihydroxybenzoate | .gamma.-Resorcylic acid, methyl ester | AKOS015890821 | AMY18433 | MFCD

Storage

Room temperature

Shipped In

Normal

Descripción general

It can be synthesized from 2,6-dihydroxybenzoic acid. Multiple fluorescences in methyl 2,6-dihydroxybenzoate have been investigated. Its short wavelength (387) and long wavelength (500) emissions are reported to arise from extramolecularly hydrogen-bonded and intramolecularly hydrogen-bonded species.
It may be used for the preparation of methyl 2-hydroxy-6-methoxybenzoate and oxamyl propionic acid.

Specifications

Sinónimos

2, 6-Dihydroxybenzoic acid, methyl ester | DTXSID40334174 | Benzoic acid, 2, 6-dihydroxy-, methyl ester | D1461 | J-014112 | SCHEMBL1519936 | HY-W001154 | Methyl 2, 6-dihydroxybenzoate | .gamma.-Resorcylic acid, methyl ester | AKOS015890821 | AMY18433 | MFCD

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 488190035
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488190035
• Sonrisas canónicas: COC(=O)C1=C(C=CC=C1O)O
• IUPAC Name: methyl 2,6-dihydroxybenzoate
• InChIKey: WCQZCKUNZVMBDC-UHFFFAOYSA-N
• INCHI: 1S/C8H8O4/c1-12-8(11)7-5(9)3-2-4-6(7)10/h2-4,9-10H,1H3
• Isómeros SMILES: COC(=O)C1=C(C=CC=C1O)O
• WGK Alemania: 3
• CAS alternativo: 2150-45-0
• Peso molecular: 168.15
• Reaxy-Rn: 1073445
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1073445&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Benzoic acid esters
• Direct Parent: o-Hydroxybenzoic acid esters
• Alternative Parents: 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: O-hydroxybenzoic acid ester - Salicylic acid or derivatives - Benzoyl - Resorcinol - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Vinylogous acid - Methyl ester - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organic oxygen compound - Organic oxide - Organooxygen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as o-hydroxybenzoic acid esters. These are benzoic acid esters where the benzene ring is ortho-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

Objetivos asociados (humanos)

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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Objetivos asociados (no humanos)

Ca7 Carbonic anhydrase VII (3 Activities)

Discover Target: Ca7

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Mecanismos de acción

Propiedades químicas y físicas

• Punto de fusión (°C): 70 °C
• Peso molecular: 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: 158.000
• 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

Referencias

1. Haibin Niu, Li Liu, Yanmei Zhu, Chao Zhou, Guangfeng Wu.  (2024)  Liquid metal-enhanced self-healing dual-hard-phase cross-linked waterborne polyurethane for flexible sensors.  EUROPEAN POLYMER JOURNAL,      [PMID:] [10.1016/j.eurpolymj.2024.113185]