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3-Cyano-7-ethoxycoumarin

CAT: 0607-B7714-10Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0607-B7714-10Size:10 mg
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Description
Fluorescent P450 substrate
CAS Number
117620-77-6
Product Name Alternative
7-ethoxy-2-oxo-2H-chromene-3-carbonitrile
Field of Research
Metabolism CYP3A CYP450
Purity
0.98
Form
Purple solid
Solubility
Soluble in DMSO
Smiles
O=C1OC2=CC(OCC)=CC=C2C=C1C#N
Molecular Formula
C12H9NO3
Molecular Weight
215.2
Shipping Conditions
Blue ice
Storage Conditions
Store at -20°C.

Chemical Information

3-Cyano-7-ethoxycoumarin

structure given in first source

CAS Number117620-77-6
PubChem CID164045
IUPAC Name7-ethoxy-2-oxochromene-3-carbonitrile
Molecular FormulaC12H9NO3
Molecular Weight215.20
XLogP2.2
Topological Polar Surface Area59.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Heavy Atom Count16
Formal Charge0
Complexity366
SMILES
CCOC1=CC2=C(C=C1)C=C(C(=O)O2)C#N
InChI
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
InChIKey
YAFGHMIAFYQSCF-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3-Cyano-7-ethoxycoumarin
CAS: 117620-77-6
CID: 164045
Formula: C12H9NO3
MW: 215.20
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight215.20
XLogP32.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Exact Mass215.058243149
Monoisotopic Mass215.058243149
Topological Polar Surface Area59.3 Ų
Heavy Atom Count16
Formal Charge0
Complexity366
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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