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U-0521

CAT: 0931-T29029-03Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0931-T29029-03Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
5466-89-7
Target
Others, Transferase
Related Pathways
Metabolism, Others
Bioactivity
U-0521, an inhibitor of catechol-O-methyltransferase (COMT), enhances the availability and utilization of levodopa in the brain.
Smiles
CC(C)C(=O)c1ccc(O)c(O)c1
Molecular Formula
C10H12O3
Molecular Weight
180.2
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

1-(3,4-Dihydroxyphenyl)-2-methyl-1-propanone

U 0521 is a member of acetophenones.

CAS Number5466-89-7
PubChem CID21632
IUPAC Name1-(3,4-dihydroxyphenyl)-2-methylpropan-1-one
Molecular FormulaC10H12O3
Molecular Weight180.20
XLogP2.6
Topological Polar Surface Area57.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Heavy Atom Count13
Formal Charge0
Complexity189
SMILES
CC(C)C(=O)C1=CC(=C(C=C1)O)O
InChI
InChI=1S/C10H12O3/c1-6(2)10(13)7-3-4-8(11)9(12)5-7/h3-6,11-12H,1-2H3
InChIKey
VDQLKIBLTMPAHI-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1-(3,4-Dihydroxyphenyl)-2-methyl-1-propanone
CAS: 5466-89-7
CID: 21632
Formula: C10H12O3
MW: 180.20
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight180.20
XLogP32.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Exact Mass180.078644241
Monoisotopic Mass180.078644241
Topological Polar Surface Area57.5 Ų
Heavy Atom Count13
Formal Charge0
Complexity189
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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