7-(Ethylamino)-4,6-dimethylcoumarin - ≥98%(GC) , CAS No.26078-25-1

CAS: 26078-25-1 Cat. No.: E156485 Molecular Weight: 217.27 EC Number: 247-446-4

GRADE & PURITY ≥98%(GC)

Synonyms

7 | 7-(Ethylamino)-4,6-dimethylcoumarin | AB 50912 hemihydrochloride | DTXSID20885331 | NSC 93963 | 7-(Ethylamino)-4,6-dimethyl-2H-chromen-2-one # | E1132 | 2H-1-Benzopyran-2-one,6-dimethyl- | Coumarin, 7-(ethylamino)-4,6-dimethyl- | QZXAEJGHNXJTSE-UHFFFA

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

7 | 7-(Ethylamino)-4, 6-dimethylcoumarin | AB 50912 hemihydrochloride | DTXSID20885331 | NSC 93963 | 7-(Ethylamino)-4, 6-dimethyl-2H-chromen-2-one # | E1132 | 2H-1-Benzopyran-2-one, 6-dimethyl- | Coumarin, 7-(ethylamino)-4, 6-dimethyl- | QZXAEJGHNXJTSE-UHFFFA

Specifications & Purity

≥98%(GC)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(GC)

Names and Identifiers

• Pubchem Sid: 504756345
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504756345
• Canonical Smiles: CCNC1=CC2=C(C=C1C)C(=CC(=O)O2)C
• IUPAC Name: 7-(ethylamino)-4,6-dimethylchromen-2-one
• InChIKey: QZXAEJGHNXJTSE-UHFFFAOYSA-N
• INCHI: 1S/C13H15NO2/c1-4-14-11-7-12-10(5-9(11)3)8(2)6-13(15)16-12/h5-7,14H,4H2,1-3H3
• Isomeric SMILES: CCNC1=CC2=C(C=C1C)C(=CC(=O)O2)C
• Molecular Weight: 217.27
• Reaxy-Rn: 6141061
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=6141061&ln=

Taxonomic Classification

Taxonomy Tree

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

• 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 Secondary alkylarylamines Pyranones and derivatives Benzenoids Heteroaromatic compounds Lactones Oxacyclic compounds Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Coumarin - Benzopyran - 1-benzopyran - Pyranone - Secondary aliphatic/aromatic amine - Pyran - Benzenoid - Heteroaromatic compound - Lactone - Oxacycle - Secondary amine - Organoheterocyclic compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Amine - Organic nitrogen compound - 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

Chemical and Physical Properties

• Melt Point(°C): 167 °C
• Molecular Weight: 217.260 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 217.11 Da
• Monoisotopic Mass: 217.11 Da
• Topological Polar Surface Area: 38.300 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 311.000
• 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