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4-Methylesculetin

CAT: 0926-FM44824-02Size: 250 gDry Ice: NoHazardous: No
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CAT#:0926-FM44824-02Size:250 g
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CAS Number
529-84-0
Synonyms
6,7-Dihydroxy-4-methylcoumarin
MDL Number
MFCD00006859
Smiles
CC1=CC (=O) OC2=CC (=C (C=C12) O) O
Molecular Formula
C10H8O4
Molecular Weight
192.17 g/mol
Controlled
No

Chemical Information

4-Methylesculetin

6,7-dihydroxy-4-methylcoumarin is a hydroxycoumarin that is 4-methylcuomarin which is substituted by hydroxy groups at positions 3 and 4. A hyaluronan synthesis inhibitor. It has also been used as a fluorescent sensor to monitor the consumption of a boronic acid in Suzuki coupling reactions; fluorescence is readily detectable by the naked eye using a standard 365 nm UV lamp. It has a role as a hyaluronan synthesis inhibitor, an antioxidant and an anti-inflammatory agent.

CAS Number529-84-0
PubChem CID5319502
IUPAC Name6,7-dihydroxy-4-methylchromen-2-one
Molecular FormulaC10H8O4
Molecular Weight192.17
XLogP1.5
Topological Polar Surface Area66.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count0
Heavy Atom Count14
Formal Charge0
Complexity284
SMILES
CC1=CC(=O)OC2=CC(=C(C=C12)O)O
InChI
InChI=1S/C10H8O4/c1-5-2-10(13)14-9-4-8(12)7(11)3-6(5)9/h2-4,11-12H,1H3
InChIKey
KVOJTUXGYQVLAJ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-Methylesculetin
CAS: 529-84-0
CID: 5319502
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 Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count0
Exact Mass192.04225873
Monoisotopic Mass192.04225873
Topological Polar Surface Area66.8 Ų
Heavy Atom Count14
Formal Charge0
Complexity284
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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