Isofraxidina - norma analítica , CAS No.486-21-5

CAS: 486-21-5 Cat. No.: I101319 Peso molecular: 222.19 Beilstein Registry Number: 202652 Número EC: 879-621-1

GRADE & PURITY Analytical standard

Synonyms

CCG-266730 | FT-0607262 | Phytodolor | HOEVRHHMDJKUMZ-UHFFFAOYSA-N | HY-N0774 | NSC324637 | NSC-324637 | 2H-1-Benzopyran-2-one, 7-hydroxy-6,8-dimethoxy- | 1-methylpyridine-3-carboxamide | 7-hydroxy-6,8-dimethoxy-chromen-2-one;Isofraxidin | BS-42209 | A827

Storage

Conservar a -20°C

Shipped In

Hielera + almohadillas de hielo

Specifications

Sinónimos

CCG-266730 | FT-0607262 | Phytodolor | HOEVRHHMDJKUMZ-UHFFFAOYSA-N | HY-N0774 | NSC324637 | NSC-324637 | 2H-1-Benzopyran-2-one, 7-hydroxy-6, 8-dimethoxy- | 1-methylpyridine-3-carboxamide | 7-hydroxy-6, 8-dimethoxy-chromen-2-one;Isofraxidin | BS-42209 | A827

Especificaciones y pureza

norma analítica

Condiciones de almacenamiento de almacenamiento

Conservar a -20°C

Enviado en

Hielera + almohadillas de hielo

Grado

Analytical standard

Nombres e identificadores

• Sonrisas canónicas: COC1=C(C(=C2C(=C1)C=CC(=O)O2)OC)O
• IUPAC Name: 7-hydroxy-6,8-dimethoxychromen-2-one
• InChIKey: HOEVRHHMDJKUMZ-UHFFFAOYSA-N
• INCHI: 1S/C11H10O5/c1-14-7-5-6-3-4-8(12)16-10(6)11(15-2)9(7)13/h3-5,13H,1-2H3
• Isómeros SMILES: COC1=C(C(=C2C(=C1)C=CC(=O)O2)OC)O
• WGK Alemania: 3
• Peso molecular: 222.19
• Beilstein: 202652
• Reaxy-Rn: 202652
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=202652&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Clase Coumarins and derivatives
      • Subclass Hydroxycoumarins

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Clase: Coumarins and derivatives
• Subclass: Hydroxycoumarins
• Intermediate Tree Nodes: Not available
• Direct Parent: 7-hydroxycoumarins
• Alternative Parents: 1-benzopyrans Anisoles Pyranones and derivatives Alkyl aryl ethers Heteroaromatic compounds Lactones Oxacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 7-hydroxycoumarin - Benzopyran - 1-benzopyran - Anisole - Alkyl aryl ether - Pyranone - Pyran - Benzenoid - Heteroaromatic compound - Lactone - Oxacycle - Ether - Organoheterocyclic compound - Organic oxygen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as 7-hydroxycoumarins. These are coumarins that contain one or more hydroxyl groups attached to the C7 position the coumarin skeleton.
• External Descriptors: hydroxycoumarin

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)

SK-MEL-2 (46422 Activities)

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SK-OV-3 (52876 Activities)

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XF498 (12972 Activities)

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A549 (127892 Activities)

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KB (17409 Activities)

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Objetivos asociados (no humanos)

P388 (20296 Activities)

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RAW264.7 (28094 Activities)

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Mecanismos de acción

Propiedades químicas y físicas

• Peso molecular: 222.190 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 222.053 Da
• Monoisotopic Mass: 222.053 Da
• Topological Polar Surface Area: 65.000 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 301.000
• 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

Referencias

1. Junjun Wu, Lu Wang, Zhengkun Xie, Lina Zou, Baoxian Ye.  (2016)  Electrochemical behavior of isofraxidin at an electrodeposition reduced graphene oxide electrode and its analytical application.  Analytical Methods,  8  (7): (1473-1482).  [PMID:] [10.1039/C5AY02760H]