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7-Ethoxycoumarin-d5

CAT: 0804-HY-133091S-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-133091S-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
7-Ethoxycoumarin-d5 is deuterium labeled 7-Ethoxycoumarin. 7-Ethoxycoumarin is a substrate for cytochrome P450 (CYP450) and has been used in the functional characterization of various CYPs[1].
CAS Number
1189956-39-5
UNSPSC
12352005
Hazard Statement
H302-H315-H319-H335
Target
Cytochrome P450; Isotope-Labeled Compounds
Type
Isotope-Labeled Compounds
Related Pathways
Metabolic Enzyme/Protease; Others
Field of Research
Others
Solubility
10 mM in DMSO
Smiles
O=C1C=CC2=CC=C(OC([2H])([2H])C([2H])([2H])[2H])C=C2O1
Molecular Formula
C11H5D5O3
Molecular Weight
195.23
Precautions
P261-P264-P270-P271-P280-P302+P352-P304+P340-P330-P362+P364-P405-P501
References & Citations
[1]Russak EM, et al. Impact of Deuterium Substitution on the Pharmacokinetics of Pharmaceuticals. Ann Pharmacother. 2019;53 (2) :211-216.
Shipping Conditions
Room temperature
Scientific Category
Isotope-Labeled Compounds
Clinical Information
No Development Reported

Chemical Information

7-Ethoxycoumarin-d5
CAS Number1189956-39-5
PubChem CID71316510
IUPAC Name7-(1,1,2,2,2-pentadeuterioethoxy)chromen-2-one
Molecular FormulaC11H10O3
Molecular Weight195.23
XLogP2.3
Topological Polar Surface Area35.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Heavy Atom Count14
Formal Charge0
Complexity247
SMILES
[2H]C([2H])([2H])C([2H])([2H])OC1=CC2=C(C=C1)C=CC(=O)O2
InChI
InChI=1S/C11H10O3/c1-2-13-9-5-3-8-4-6-11(12)14-10(8)7-9/h3-7H,2H2,1H3/i1D3,2D2
InChIKey
LIFAQMGORKPVDH-ZBJDZAJPSA-N
Chemical Structure
2D Structure
2D structure of 7-Ethoxycoumarin-d5
CAS: 1189956-39-5
CID: 71316510
Formula: C11H10O3
MW: 195.23
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight195.23
XLogP32.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Exact Mass195.094377906
Monoisotopic Mass195.094377906
Topological Polar Surface Area35.5 Ų
Heavy Atom Count14
Formal Charge0
Complexity247
Isotope Atom Count5
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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