7-Ethoxycoumarin-3-carbonitrile - ≥96% , CAS No.117620-77-6

CAS: 117620-77-6 Cat. No.: E121457 Molecular Weight: 215.2 EC Number: 621-103-2

GRADE & PURITY ≥96%

Synonyms

2H-1-Benzopyran-3-carbonitrile, 7-ethoxy-2-oxo- | F17419 | 7-ethoxy-2-oxo-1-benzopyran-3-carbonitrile | DTXSID00151844 | US9173935, CEC | BCP14689 | FD and C Red No. 32 | 7-ethoxy-2-oxo-2h-chromene-3-carbonitrile | SY006169 | 7-Ethoxy-2-oxo-2H-1-benzopyra

Storage

Store at 2-8°C,Protected from light

Shipped In

Wet ice

Overview

Product Describtion:

3-Cyano-7-ethoxycoumarin is a fluorescent substrate for Cytochrome P450 1A1 (CYP1A1), Cytochrome P450 1A2 (CYP1A2), Cytochrome P450 2C9 (CYP2C9) and Cytochrome P450 2C19 (CYP2C19).

3-Cyano-7-ethoxycoumarin is a fluorogenic cytochrome P-450 substrate that generates blue fluorescent product upon enzyme cleavage Target: Cytochrome P450 3-Cyano-7-ethoxycoumarin is a fluorescent probe useful in microsomal dealkylase studies. 3-Cyano-7-ethoxycoumarin is a high purity and quality chemical used as molecular probe.Typical drug-drug interactions resulting from enzyme inhibition.

Product Application:

3-Cyano-7-ethoxycoumarin has been used as a substrate in cytochrome P (CYP) inhibition for fluorescence measurement.

Specifications

Synonyms

2H-1-Benzopyran-3-carbonitrile, 7-ethoxy-2-oxo- | F17419 | 7-ethoxy-2-oxo-1-benzopyran-3-carbonitrile | DTXSID00151844 | US9173935, CEC | BCP14689 | FD and C Red No. 32 | 7-ethoxy-2-oxo-2h-chromene-3-carbonitrile | SY006169 | 7-Ethoxy-2-oxo-2H-1-benzopyra

Specifications & Purity

≥96%

Biochemical and Physiological Mechanisms

Fluoreogenic cytochrome P450 mixed-function monooxygenase substrate. Metabolized to the fluorescent compound 3-cyano-7-hydroxycoumarin. About 50-100 times more sensitive than conventional substrate ethoxy-resorufin due to higher turn over rate.

Storage

Store at 2-8°C, Protected from light

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Note

Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one month. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Purity

≥96%

Names and Identifiers

• Pubchem Sid: 504757542
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504757542
• Canonical Smiles: CCOC1=CC2=C(C=C1)C=C(C(=O)O2)C#N
• IUPAC Name: 7-ethoxy-2-oxochromene-3-carbonitrile
• InChIKey: YAFGHMIAFYQSCF-UHFFFAOYSA-N
• INCHI: 1S/C12H9NO3/c1-2-15-10-4-3-8-5-9(7-13)12(14)16-11(8)6-10/h3-6H,2H2,1H3
• Isomeric SMILES: CCOC1=CC2=C(C=C1)C=C(C(=O)O2)C#N
• WGK Germany: 3
• Molecular Weight: 215.2
• Reaxy-Rn: 14199179
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=14199179&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 Pyranones and derivatives Alkyl aryl ethers Benzenoids Heteroaromatic compounds Lactones Oxacyclic compounds Nitriles Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Coumarin - Benzopyran - 1-benzopyran - Alkyl aryl ether - Pyranone - Pyran - Benzenoid - Heteroaromatic compound - Lactone - Oxacycle - Nitrile - Carbonitrile - Ether - Organoheterocyclic compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen 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

Associated Targets(Human)

GLA Tclin Alpha-galactosidase A (5444 Activities)

Discover Target: GLA

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

GBA1 Tclin Beta-glucocerebrosidase (14647 Activities)

Discover Target: GBA1

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

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: light sensitive
• Molecular Weight: 215.200 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 215.058 Da
• Monoisotopic Mass: 215.058 Da
• Topological Polar Surface Area: 59.300 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 366.000
• 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