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

CAS: 23866-72-0 Cat. No.: E330594 Molecular Weight: 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

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

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 504763798
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504763798
• Canonical Smiles: 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
• Isomeric SMILES: CCOC(=O)C1=CC(=O)C2=C(O1)C=C(C=C2)O
• Molecular Weight: 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
    • Class Benzopyrans
      • Subclass 1-benzopyrans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: 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
• Description: 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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 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