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Ethyl 3-coumarincarboxylate - 10mM in DMSO, high purity , CAS No.1846-76-0
Basic Description
Synonyms
1846-76-0 | Ethyl coumarin-3-carboxylate | Ethyl 2-oxo-2H-chromene-3-carboxylate | Ethyl 3-coumarincarboxylate | 3-Ethoxycarbonylcoumarin | 3-Carbethoxycoumarin | ethyl 2-oxochromene-3-carboxylate | Ethylcoumarin-3-carboxylate | Coumarin-3-carboxylic acid ethyl ester | 2H-
Specifications & Purity
10mM in DMSO
Storage Temp
Store at -80°C
Shipped In
Dry ice packs + Cold packs
This product requires cold chain shipping. Ground and other economy services are not available.
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Phenylpropanoids and polyketides
Class
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.
Associated Targets(non-human)
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
IUPAC Name
ethyl 2-oxochromene-3-carboxylate
INCHI
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
InChIKey
XKHPEMKBJGUYCM-UHFFFAOYSA-N
Smiles
CCOC(=O)C1=CC2=CC=CC=C2OC1=O
Isomeric SMILES
CCOC(=O)C1=CC2=CC=CC=C2OC1=O
WGK Germany
3
RTECS
DJ2501000
Molecular Weight
218.21
Reaxy-Rn
200147
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=200147&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Melt Point(°C)
94 °C
Molecular Weight
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
Citations of This Product
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1 Citations