Methyl 3,5-Dihydroxy-4-methoxybenzoate - ≥98% , CAS No.24093-81-0

CAS: 24093-81-0 Cat. No.: M158098 Peso molecular: 198.17 Número EC: 811-111-6

GRADE & PURITY ≥98%

Synonyms

AS-59139 | methyl 3,5-dihydroxy-4-methoxybenzoate | Methyl-4-O-methylgallate | T72134 | 3,5-Dihydroxy-4-methoxybenzoic acid methyl ester | methyl3,5-dihydroxy-4-methoxybenzoate | M2794 | SCHEMBL2728130 | FT-0699716 | MFCD00017195 | AKOS006283782 | SY05651

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

AS-59139 | methyl 3, 5-dihydroxy-4-methoxybenzoate | Methyl-4-O-methylgallate | T72134 | 3, 5-Dihydroxy-4-methoxybenzoic acid methyl ester | methyl3, 5-dihydroxy-4-methoxybenzoate | M2794 | SCHEMBL2728130 | FT-0699716 | MFCD00017195 | AKOS006283782 | SY05651

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 488195341
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488195341
• Sonrisas canónicas: COC1=C(C=C(C=C1O)C(=O)OC)O
• IUPAC Name: methyl 3,5-dihydroxy-4-methoxybenzoate
• InChIKey: SUGIJIFASYORQN-UHFFFAOYSA-N
• INCHI: 1S/C9H10O5/c1-13-8-6(10)3-5(4-7(8)11)9(12)14-2/h3-4,10-11H,1-2H3
• Isómeros SMILES: COC1=C(C=C(C=C1O)C(=O)OC)O
• Peso molecular: 198.17
• Reaxy-Rn: 2649561
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2649561&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Hydroxybenzoic acid derivatives
• Direct Parent: Gallic acid and derivatives
• Alternative Parents: m-Hydroxybenzoic acid esters P-methoxybenzoic acids and derivatives Methoxyphenols Resorcinols Phenoxy compounds Methoxybenzenes Benzoyl derivatives Anisoles Alkyl aryl ethers 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Methyl esters Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Gallic acid or derivatives - M-hydroxybenzoic acid ester - P-methoxybenzoic acid or derivatives - Benzoate ester - Methoxyphenol - Phenoxy compound - Anisole - Methoxybenzene - Resorcinol - Phenol ether - Benzoyl - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Alkyl aryl ether - Phenol - Methyl ester - Carboxylic acid ester - Carboxylic acid derivative - Ether - Organic oxygen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as gallic acid and derivatives. These are compounds containing a 3,4,5-trihydroxybenzoic acid moiety.
• 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

Mecanismos de acción

Propiedades químicas y físicas

• Punto de fusión (°C): 149 °C
• Peso molecular: 198.170 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 198.053 Da
• Monoisotopic Mass: 198.053 Da
• Topological Polar Surface Area: 76.000 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 193.000
• 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