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8-Acetyl-7-methoxycoumarin

CAT: 0013-GTR19182225Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19182225Size:10 mg
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Description
8-Acetyl-7-methoxycoumarin (CAS 89019-07-8) is a natural coumarin derivative used as a biochemical tool in life science research. It serves as a key intermediate or reference standard in studies exploring coumarin biosynthesis, enzyme activity, and pharmacological properties in vitro.
CAS Number
89019-07-8
Smiles
COc1ccc2ccc (=O) oc2c1C (C) =O
Molecular Formula
C12H10O4
Molecular Weight
218.21
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

8-Acetyl-7-methoxycoumarin
CAS Number89019-07-8
PubChem CID14116752
IUPAC Name8-acetyl-7-methoxychromen-2-one
Molecular FormulaC12H10O4
Molecular Weight218.20
XLogP1.6
Topological Polar Surface Area52.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Heavy Atom Count16
Formal Charge0
Complexity334
SMILES
CC(=O)C1=C(C=CC2=C1OC(=O)C=C2)OC
InChI
InChI=1S/C12H10O4/c1-7(13)11-9(15-2)5-3-8-4-6-10(14)16-12(8)11/h3-6H,1-2H3
InChIKey
OTYBDEHZHXKGBO-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 8-Acetyl-7-methoxycoumarin
CAS: 89019-07-8
CID: 14116752
Formula: C12H10O4
MW: 218.20
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight218.20
XLogP31.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Exact Mass218.05790880
Monoisotopic Mass218.05790880
Topological Polar Surface Area52.6 Ų
Heavy Atom Count16
Formal Charge0
Complexity334
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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