Methyl 3,4-methoxy-5-hydroxybenzoate - Moligand™ , CAS No.83011-43-2

CAS: 83011-43-2 Cat. No.: M334149 Summenformel: C₁₀H₁₂O₅ Molekulargewicht: 212.20

GRADE & PURITY Moligand™

Synonyms

AMY33323 | DTXSID80370056 | 3,4-dimethoxy-5-hydroxybenzoic acid methyl ester, AldrichCPR | Methyl 3,4-dimethoxy-5-hydroxybenzoate | methyl 3,4-dimethoxy-5-hydroxy-benzoate | HY-N3287 | AS-76337 | 3,4-Dimethoxy-5-hydroxybenzoic acid methyl ester | methyl 3

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyme

AMY33323 | DTXSID80370056 | 3,4-dimethoxy-5-hydroxybenzoic acid methyl ester, AldrichCPR | Methyl 3,4-dimethoxy-5-hydroxybenzoate | methyl 3,4-dimethoxy-5-hydroxy-benzoate | HY-N3287 | AS-76337 | 3,4-Dimethoxy-5-hydroxybenzoic acid methyl ester | methyl 3

Spezifikationen & Reinheit

Moligand™

Storage

Store at 2-8°C

Verschickt in

Wet ice

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Note

Moligand™

Namen und Kennungen

Pubchem Sid

528757935

Kanonisches Lächeln

COC1=CC(=CC(=C1OC)O)C(=O)OC

IUPAC Name

methyl 3-hydroxy-4,5-dimethoxybenzoate

InChIKey

LCIFXEQPXQVBGL-UHFFFAOYSA-N

INCHI

1S/C10H12O5/c1-13-8-5-6(10(12)15-3)4-7(11)9(8)14-2/h4-5,11H,1-3H3

Isomere SMILES

COC1=CC(=CC(=C1OC)O)C(=O)OC

WGK Deutschland

3

Molekulargewicht

212.20

Reaxy-Rn

2811280

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2811280&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Ebene5 Hydroxybenzoic acid derivatives
          • Ebene6 Gallic acid and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: 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 M-methoxybenzoic acids and derivatives Methoxyphenols Dimethoxybenzenes Phenoxy compounds Benzoyl derivatives Anisoles Alkyl aryl ethers 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Methyl esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Gallic acid or derivatives - M-hydroxybenzoic acid ester - M-methoxybenzoic acid or derivatives - P-methoxybenzoic acid or derivatives - Benzoate ester - Methoxyphenol - Dimethoxybenzene - O-dimethoxybenzene - Anisole - Phenoxy compound - Benzoyl - Phenol ether - Methoxybenzene - 1-hydroxy-2-unsubstituted benzenoid - 1-hydroxy-4-unsubstituted benzenoid - Alkyl aryl ether - Phenol - Methyl ester - Carboxylic acid ester - Monocarboxylic acid or derivatives - Ether - Carboxylic acid derivative - Organic oxide - Organooxygen compound - Organic oxygen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• Empfindlichkeit: Hygroscopic
• Brechungsindex: n20D1.53 (Predicted)
• Siedepunkt (°C): ~366.6° C at 760 mmHg (Predicted)
• Schmelzpunkt (°C): 97.75° C (Predicted)
• Molekulargewicht: 212.200 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 212.068 Da
• Monoisotopic Mass: 212.068 Da
• Topological Polar Surface Area: 65.000 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 218.000
• 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