Ellagic Acid Dihydrate - ≥98%(HPLC) , CAS No.133039-73-3

CAS: 133039-73-3 Cat. No.: E156280 Fórmula: C₁₄H₆O₈·2H₂O Peso molecular: 302.19 Beilstein Registry Number: 19261

GRADE & PURITY ≥98%(HPLC)

Synonyms

2,3,7,8-Tetrahydroxy[1]benzopyrano[5,4,3-cde][1]benzopyran-5,10-dione Dihydrate

Storage

Protected from light,Argon charged,Room temperature

Shipped In

Normal

Specifications

Sinónimos

2,3,7,8-Tetrahydroxy[1]benzopyrano[5,4,3-cde][1]benzopyran-5,10-dione Dihydrate

Especificaciones y pureza

≥98%(HPLC)

Condiciones de almacenamiento de almacenamiento

Protected from light,Argon charged,Room temperature

Enviado en

Normal

Pureza

≥98%(HPLC)

Nombres e identificadores

Pubchem Sid

504768531

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504768531

Sonrisas canónicas

C1=C2C3=C(C(=C1O)O)OC(=O)C4=CC(=C(C(=C43)OC2=O)O)O.O.O

IUPAC Name

6,7,13,14-tetrahydroxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione;dihydrate

InChIKey

ZEPCRIPMALGRJR-UHFFFAOYSA-N

INCHI

1S/C14H6O8.2H2O/c15-5-1-3-7-8-4(14(20)22-11(7)9(5)17)2-6(16)10(18)12(8)21-13(3)19;;/h1-2,15-18H;2*1H2

Isómeros SMILES

C1=C2C3=C(C(=C1O)O)OC(=O)C4=CC(=C(C(=C43)OC2=O)O)O.O.O

RTECS

DJ2620000

Peso molecular

302.19

Beilstein

19261

Reaxy-Rn

21903178

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=21903178&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Clase: Tannins
• Subclass: Hydrolyzable tannins
• Intermediate Tree Nodes: Not available
• Direct Parent: Hydrolyzable tannins
• Alternative Parents: Ellagic acids and derivatives 7,8-dihydroxycoumarins Isocoumarins and derivatives 2-benzopyrans 1-benzopyrans Pyranones and derivatives 1-hydroxy-2-unsubstituted benzenoids Heteroaromatic compounds Lactones Polyols Oxacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Hydrolyzable tannin - Ellagic_acid - 7,8-dihydroxycoumarin - Coumarin - Isocoumarin - Benzopyran - 2-benzopyran - 1-benzopyran - 1-hydroxy-2-unsubstituted benzenoid - Pyranone - Benzenoid - Pyran - Heteroaromatic compound - Lactone - Polyol - Organoheterocyclic compound - Oxacycle - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic heteropolycyclic compound
• Descripción: 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

Mecanismos de acción

Propiedades químicas y físicas

• Sensibilidad: Light Sensitive,Air Sensitive
• Punto de fusión (°C): 450 °C
• Peso molecular: 338.220 g/mol
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 0
• Exact Mass: 338.027 Da
• Monoisotopic Mass: 338.027 Da
• Topological Polar Surface Area: 136.000 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 475.000
• 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: 3

XLogP3

Preguntas frecuentes

What is the purity of this product, and how is it determined?

This product is supplied at ≥98% purity, determined by HPLC. Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature, protected from light, under argon. It is supplied under an argon blanket; reseal under inert gas after each use.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

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

The CAS Number is 133039-73-3, the molecular formula is C14H6O8·2H2O, and the molecular weight is 302.19 g/mol. InChIKey ZEPCRIPMALGRJR-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.