Bifendatatum - ≥97% , CAS No.73536-69-3

CAS: 73536-69-3 Cat. No.: B186319 Fórmula: C₂₀H₁₈O₁₀ Peso molecular: 418.4

GRAU & PUREZA ≥97%

Synonyms

BDBM50289527 | Tox21_303479 | UNII-0G32E321W1 | 7,7'-Dimethoxy-(4,4'-bi-1,3-benzodioxole)-5,5'-dicarboxylic acid dimethyl ester | Dimethyl 7,7 inverted exclamation mark -Dimethoxy-[4,4 inverted exclamation mark -bi-1,3-benzodioxole]-5,5 inverted exclamati

Storage

Store at 2-8°C

Shipped In

Wet ice

Visão geral

Bifendate, a synthetic intermediate of schisandrin C, is an anti-HBV drug used in Chinese medicine for the treatment of chronic hepatitis B.

Especificações

Sinónimos

BDBM50289527 | Tox21_303479 | UNII-0G32E321W1 | 7,7'-Dimethoxy-(4,4'-bi-1,3-benzodioxole)-5,5'-dicarboxylic acid dimethyl ester | Dimethyl 7,7 inverted exclamation mark -Dimethoxy-[4,4 inverted exclamation mark -bi-1,3-benzodioxole]-5,5 inverted exclamati

Especificações e pureza

≥97%

Condições de armazenamento de armazenamento

Store at 2-8°C

Enviado em

Wet ice

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Pureza

≥97%

Nomes e identificadores

Pubchem Sid

504756654

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504756654

Sorrisos canónicos

COC1=C2C(=C(C(=C1)C(=O)OC)C3=C4C(=C(C=C3C(=O)OC)OC)OCO4)OCO2

IUPAC Name

methyl 7-methoxy-4-(7-methoxy-5-methoxycarbonyl-1,3-benzodioxol-4-yl)-1,3-benzodioxole-5-carboxylate

InChIKey

JMZOMFYRADAWOG-UHFFFAOYSA-N

INCHI

1S/C20H18O10/c1-23-11-5-9(19(21)25-3)13(17-15(11)27-7-29-17)14-10(20(22)26-4)6-12(24-2)16-18(14)30-8-28-16/h5-6H,7-8H2,1-4H3

SMILES isoméricas

COC1=C2C(=C(C(=C1)C(=O)OC)C3=C4C(=C(C=C3C(=O)OC)OC)OCO4)OCO2

CAS alternativo

73536-69-3

Termos de entrada MeSH

7,7'-dimethoxy-(4,4'-bi-1,3-benzodioxole)-5,5'-dicarboxylic acid dimethyl ester;alpha-diphenyldicarboxylate;BDD;biphenyl dimethyl-dicarboxylate;dimethyl 4,4'-dimethoxy-5,6,5',6'-dimethylenedioxybiphenyl-2,2'-dicarboxylate;dimethyl diphenyl bicarboxylate;d

Peso molecular

418.4

Reaxy-Rn

5461320

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=5461320&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Classe Tannins
      • Subclass Hydrolyzable tannins

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Classe: Tannins
• Subclass: Hydrolyzable tannins
• Intermediate Tree Nodes: Not available
• Direct Parent: Hydrolyzable tannins
• Alternative Parents: Gallic acid and derivatives M-methoxybenzoic acids and derivatives Benzodioxoles Anisoles Alkyl aryl ethers Dicarboxylic acids and derivatives Methyl esters Oxacyclic compounds Acetals Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Hydrolyzable tannin - Gallic acid or derivatives - M-methoxybenzoic acid or derivatives - Benzodioxole - Anisole - Alkyl aryl ether - Dicarboxylic acid or derivatives - Benzenoid - Methyl ester - Carboxylic acid ester - Acetal - Carboxylic acid derivative - Oxacycle - Organoheterocyclic compound - Ether - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic heteropolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit.
• 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

Alvos associados (humanos)

ACHE Tclin Acetylcholinesterase (18204 Activities)

Discover Target: ACHE

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K562 (73714 Activities)

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HepG2 (196354 Activities)

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MDA-MB-231 (73002 Activities)

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K562/A02 (383 Activities)

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L02 (4864 Activities)

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Alvos associados (não humanos)

Abcb1b P-glycoprotein 1 (174 Activities)

Discover Target: Abcb1b

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Hdac6 Histone deacetylase 6 (222 Activities)

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Mus musculus (284745 Activities)

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Rattus norvegicus (775804 Activities)

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PC-12 (7051 Activities)

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rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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BCHE Cholinesterase (8742 Activities)

Discover Target: BCHE

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Liver microsome (341 Activities)

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SARS-CoV-2 (38078 Activities)

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Mecanismos de ação

Propriedades químicas e físicas

• Sensibilidade: Air Sensitive,Heat Sensitive
• Ponto de fusão (°C): 181 °C
• Peso molecular: 418.300 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 7
• Exact Mass: 418.09 Da
• Monoisotopic Mass: 418.09 Da
• Topological Polar Surface Area: 108.000 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 587.000
• 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

Perguntas frequentes

What is the purity of this product?

This product is supplied at ≥97% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at 2–8 °C. Refrigerated storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships chilled on wet ice. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 73536-69-3, the molecular formula is C20H18O10, and the molecular weight is 418.4 g/mol. InChIKey JMZOMFYRADAWOG-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.