Ethyl 7-hydroxy-4-oxo-4H-chromene-2-carboxylate - ≥97% , CAS No.23866-72-0

CAS: 23866-72-0 Cat. No.: E330594 Peso molecular: 234.21

GRADE & PURITY ≥97%

Synonyms

PS-7666 | MFCD00100382 | 1,2,3-Propanetriol trihexadecanoate | ethyl 7-hydroxy-4-oxochromene-2-carboxylate | SR-01000631788-1 | 2-ethoxycarbonyl-7-hydroxychromone | F71718 | 7-HYDROXY-4-OXO-4H-1-BENZOPYRAN-2-CARBOXYLIC ACID ETHYL ESTER | 7-Hydroxy-4-oxo-4

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

PS-7666 | MFCD00100382 | 1, 2, 3-Propanetriol trihexadecanoate | ethyl 7-hydroxy-4-oxochromene-2-carboxylate | SR-01000631788-1 | 2-ethoxycarbonyl-7-hydroxychromone | F71718 | 7-HYDROXY-4-OXO-4H-1-BENZOPYRAN-2-CARBOXYLIC ACID ETHYL ESTER | 7-Hydroxy-4-oxo-4

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥97%

Nombres e identificadores

• Pubchem Sid: 504763798
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504763798
• Sonrisas canónicas: CCOC(=O)C1=CC(=O)C2=C(O1)C=C(C=C2)O
• IUPAC Name: ethyl 7-hydroxy-4-oxochromene-2-carboxylate
• InChIKey: RKIMFICEWCXBCE-UHFFFAOYSA-N
• INCHI: 1S/C12H10O5/c1-2-16-12(15)11-6-9(14)8-4-3-7(13)5-10(8)17-11/h3-6,13H,2H2,1H3
• Isómeros SMILES: CCOC(=O)C1=CC(=O)C2=C(O1)C=C(C=C2)O
• Peso molecular: 234.21
• Reaxy-Rn: 793974
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=793974&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Benzopyrans
      • Subclass 1-benzopyrans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Benzopyrans
• Subclass: 1-benzopyrans
• Intermediate Tree Nodes: Not available
• Direct Parent: Chromones
• Alternative Parents: Pyranones and derivatives 1-hydroxy-2-unsubstituted benzenoids Heteroaromatic compounds Carboxylic acid esters Oxacyclic compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Chromone - 1-hydroxy-2-unsubstituted benzenoid - Pyranone - Phenol - Benzenoid - Pyran - Heteroaromatic compound - Carboxylic acid ester - Oxacycle - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as chromones. These are compounds containing a benzopyran-4-one 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

• Peso molecular: 234.200 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 234.053 Da
• Monoisotopic Mass: 234.053 Da
• Topological Polar Surface Area: 72.800 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 360.000
• 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