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Octahydrocoumarin

CAT: 0804-HY-W067695-01Size: 5 gDry Ice: NoHazardous: No
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CAT#:0804-HY-W067695-01Size:5 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Octahydrocoumarin (compound ID45) is a potent CYP2A13 inhibitor with an IC50 of 6.6 μM[1].
CAS Number
4430-31-3
UNSPSC
12352005
Hazard Statement
H302, H315, H319, H335
Target
Cytochrome P450
Related Pathways
Metabolic Enzyme/Protease
Field of Research
Others
Purity
99.87
Smiles
O=C1OC2CCCCC2CC1
Molecular Formula
C9H14O2
Molecular Weight
154.21
Precautions
H302, H315, H319, H335
References & Citations
[1]Boris Schilling, et al. Organic compounds. WO2008116339A2. 2008-10-02.
Shipping Conditions
Room Temperature
Storage Conditions
Store at room temperature 3 years
Scientific Category
Reference compound2
Clinical Information
No Development Reported

Chemical Information

Octahydrocoumarin

Octahydro-2H-1-benzopyran-2-one is a benzopyran.

CAS Number4430-31-3
PubChem CID20487
IUPAC Name3,4,4a,5,6,7,8,8a-octahydrochromen-2-one
Molecular FormulaC9H14O2
Molecular Weight154.21
XLogP1.9
Topological Polar Surface Area26.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Heavy Atom Count11
Formal Charge0
Complexity165
SMILES
C1CCC2C(C1)CCC(=O)O2
InChI
InChI=1S/C9H14O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h7-8H,1-6H2
InChIKey
MSFLYJIWLHSQLG-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Octahydrocoumarin
CAS: 4430-31-3
CID: 20487
Formula: C9H14O2
MW: 154.21
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight154.21
XLogP31.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Exact Mass154.099379685
Monoisotopic Mass154.099379685
Topological Polar Surface Area26.3 Ų
Heavy Atom Count11
Formal Charge0
Complexity165
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
4430-31-3-01Octahydrocoumarin

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