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Scopoletin

CAT: 0127-BIS1402-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0127-BIS1402-01Size:100 mg
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CAS Number
92-61-5
Synonyms
6-Methoxyumbelliferone, 7-Hydroxy-5-methoxycoumarin
MDL Number
MFCD00006872
Smiles
COc1cc2C=CC(=O)Oc2cc1O
Notes
Dye to detect active oxygen species during the oxidative burst

Chemical Information

Scopoletin

Scopoletin is a hydroxycoumarin that is umbelliferone bearing a methoxy substituent at position 6. It has a role as a plant growth regulator and a plant metabolite. It is functionally related to an umbelliferone.

CAS Number92-61-5
PubChem CID5280460
IUPAC Name7-hydroxy-6-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(=C1)C=CC(=O)O2)O
InChI
InChI=1S/C10H8O4/c1-13-9-4-6-2-3-10(12)14-8(6)5-7(9)11/h2-5,11H,1H3
InChIKey
RODXRVNMMDRFIK-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Scopoletin
CAS: 92-61-5
CID: 5280460
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

Related Products

CatalogName
BUP00027-01Scopolin

Alternative Products

CatalogName
FS09783-01Scopoletin

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