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Isoscopoletin

CAT: 0607-BA1827-5Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0607-BA1827-5Size:5 mg
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CAS Number
776-86-3
Form
A solid
Molecular Formula
C10H8O4
Molecular Weight
192.17
Shipping Conditions
Blue ice
Storage Conditions
4°C, protect from light.

Chemical Information

Isoscopoletin

Isoscopoletin is a hydroxycoumarin that is esculetin in which the hydroxy group at position 7 is replaced by a methoxy group. It is the major primary metabolite of scoparone. It has a role as a plant metabolite. It is an aromatic ether and a hydroxycoumarin. It is functionally related to an esculetin.

CAS Number776-86-3
PubChem CID69894
IUPAC Name6-hydroxy-7-methoxychromen-2-one
Molecular FormulaC10H8O4
Molecular Weight192.17
XLogP1.5
Topological Polar Surface Area55.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count1
Heavy Atom Count14
Formal Charge0
Complexity261
SMILES
COC1=C(C=C2C=CC(=O)OC2=C1)O
InChI
InChI=1S/C10H8O4/c1-13-9-5-8-6(4-7(9)11)2-3-10(12)14-8/h2-5,11H,1H3
InChIKey
SYTYLPHCLSSCOJ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Isoscopoletin
CAS: 776-86-3
CID: 69894
Formula: C10H8O4
MW: 192.17
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight192.17
XLogP31.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count1
Exact Mass192.04225873
Monoisotopic Mass192.04225873
Topological Polar Surface Area55.8 Ų
Heavy Atom Count14
Formal Charge0
Complexity261
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

Alternative Products

CatalogName
T3815-01Isoscopoletin
HY-N1365R-01Isoscopoletin (Standard)

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