Ethyl 3,5-dihydroxybenzoate - ≥97% , CAS No.4142-98-7

CAS: 4142-98-7 Cat. No.: E170241 Fórmula: C₉H₁₀O₄ Peso molecular: 182.17 Número EC: 626-242-2

GRADE & PURITY ≥97%

Synonyms

AKOS015889567 | Ethyl 3,5-dihydroxybenzoate | A825553 | MFCD00020122 | APHYVLPIZUVDTK-UHFFFAOYSA-N | Q27459840 | Benzoic acid, 3,5-dihydroxy-, ethyl ester | MS-9823 | ethyl-3,5-dihydroxybenzoate | Ethyl-3,5-dihydroxy-benzoate | AC-14420 | 3,5-dihydroxy be

Storage

Room temperature

Shipped In

Normal

Descripción general

Ethyl 3,5-dihydroxybenzoate is a dihydroxybenzoic ester. It can be synthesized from 3,5-dihydroxybenzoic acid by esterification process with absolute ethanol.
Ethyl 3,5-dihydroxybenzoate may be used as a starting reagent in the synthesis of ethyl 3,5-bis(ω-hydroxyoligo(ethyleneoxy))benzoates and p-alkoxycarbonylated palladium bis(phosphinite) PCP pincer complexes.

Specifications

Sinónimos

AKOS015889567 | Ethyl 3,5-dihydroxybenzoate | A825553 | MFCD00020122 | APHYVLPIZUVDTK-UHFFFAOYSA-N | Q27459840 | Benzoic acid, 3,5-dihydroxy-, ethyl ester | MS-9823 | ethyl-3,5-dihydroxybenzoate | Ethyl-3,5-dihydroxy-benzoate | AC-14420 | 3,5-dihydroxy be

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥97%

Nombres e identificadores

Pubchem Sid

504752965

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504752965

Sonrisas canónicas

CCOC(=O)C1=CC(=CC(=C1)O)O

IUPAC Name

ethyl 3,5-dihydroxybenzoate

InChIKey

APHYVLPIZUVDTK-UHFFFAOYSA-N

INCHI

1S/C9H10O4/c1-2-13-9(12)6-3-7(10)5-8(11)4-6/h3-5,10-11H,2H2,1H3

Isómeros SMILES

CCOC(=O)C1=CC(=CC(=C1)O)O

WGK Alemania

3

RTECS

DG8576840

Peso molecular

182.17

Reaxy-Rn

2097363

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2097363&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 m-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: m-Hydroxybenzoic acid esters
• Alternative Parents: Resorcinols Benzoyl derivatives 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Carboxylic acid esters Monocarboxylic acids and derivatives Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: M-hydroxybenzoic acid ester - Resorcinol - Benzoyl - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
• Descripción: 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

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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CA9 Tclin Carbonic anhydrase IX (8255 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): 127-130℃
• Peso molecular: 182.170 g/mol
• XLogP3: 1.700
• 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: 170.000
• 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