Ethyl 3-coumarincarboxylate - ≥98% , CAS No.1846-76-0

CAS: 1846-76-0 Cat. No.: E138401 Formule: C₁₂H₁₀O₄ Poids moléculaire: 218.21 Numéro CE: 811-043-7

GRADE & PURITY ≥98%

Synonyms

Ethyl 3-coumarincarboxylate | Maybridge1_001094 | 1,2-Benzopyran-2-one-3-carboxylic acid, ethyl ester | Ethyl 3-coumarincarboxylate, 99% | HY-W014081 | J-011833 | Propionic acid 2-oxo-2H-chromen-3-yl ester | 2-OXO-2H, ETHYL ESTER | ETHYL 2H-2-OXO-1-BENZOP

Storage

Room temperature

Shipped In

Normal

Specifications

Synonymes

Ethyl 3-coumarincarboxylate | Maybridge1_001094 | 1,2-Benzopyran-2-one-3-carboxylic acid, ethyl ester | Ethyl 3-coumarincarboxylate, 99% | HY-W014081 | J-011833 | Propionic acid 2-oxo-2H-chromen-3-yl ester | 2-OXO-2H, ETHYL ESTER | ETHYL 2H-2-OXO-1-BENZOP

Spécifications et pureté

≥98%

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Pureté

≥98%

Noms et identifiants

• Pubchem Sid: 504752711
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504752711
• Sourires canoniques: CCOC(=O)C1=CC2=CC=CC=C2OC1=O
• IUPAC Name: ethyl 2-oxochromene-3-carboxylate
• InChIKey: XKHPEMKBJGUYCM-UHFFFAOYSA-N
• INCHI: 1S/C12H10O4/c1-2-15-11(13)9-7-8-5-3-4-6-10(8)16-12(9)14/h3-7H,2H2,1H3
• Isomères SMILES: CCOC(=O)C1=CC2=CC=CC=C2OC1=O
• WGK Allemagne: 3
• RTECS: DJ2501000
• Poids moléculaire: 218.21
• Reaxy-Rn: 200147
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=200147&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Classe Coumarins and derivatives

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Classe: Coumarins and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Coumarins and derivatives
• Alternative Parents: 1-benzopyrans Pyranones and derivatives Benzenoids Heteroaromatic compounds Lactones Carboxylic acid esters Oxacyclic compounds Monocarboxylic acids and derivatives Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Coumarin - Benzopyran - 1-benzopyran - Pyranone - Pyran - Benzenoid - Heteroaromatic compound - Lactone - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organoheterocyclic compound - Oxacycle - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Organic oxide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one).
• 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

Cibles associées (non humaines)

Mus musculus (284745 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mécanismes d'action

Propriétés chimiques et physiques

• Point de fusion (°C): 94 °C
• Poids moléculaire: 218.200 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 218.058 Da
• Monoisotopic Mass: 218.058 Da
• Topological Polar Surface Area: 52.600 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 332.000
• 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

Références

1. Wei Zehui, Zhang Jun, Liu Wenxin, Dong Xue, Cheng Yu, Yan Shuangxian, Dong Xinyi, Wang Suhong, Tian Mei.  (2024)  Preparation and application of a pseudo-templated multi-monomer aflatoxins imprinted polymer.  MICROCHIMICA ACTA,  191  (10): (1-13).  [PMID:39289224] [10.1007/s00604-024-06677-7]