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Tolcapone

CAT: 0931-T6708-03Size: 1 mL - 10 mM (in DMSO)Dry Ice: NoHazardous: No
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CAT#:0931-T6708-03Size:1 mL - 10 mM (in DMSO)
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CAS Number
134308-13-7
Target
Beta Amyloid, Apoptosis, Transferase
Related Pathways
Apoptosis, Metabolism, Neuroscience
Purity
0.9989
Bioactivity
Tolcapone (Ro 40-7592) is a catechol-O-methyltransferase inhibitor employed as an adjunctive therapy with levodopa and carbidopa in the treatment of Parkinson's disease.
Smiles
C(=O)(C1=CC(N(=O)=O)=C(O)C(O)=C1)C2=CC=C(C)C=C2
Molecular Formula
C14H11NO5
Molecular Weight
273.24
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Tolcapone

Tolcapone is benzophenone substituted on one of the phenyl rings at C-3 and C-4 by hydroxy groups and at C-5 by a nitro group, and on the other phenyl ring by a methyl group at C-4. It is an inhibitor of catechol O-methyltransferase. It has a role as an EC 2.1.1.6 (catechol O-methyltransferase) inhibitor and an antiparkinson drug. It is a member of benzophenones, a member of catechols and a member of 2-nitrophenols.

CAS Number134308-13-7
PubChem CID4659569
IUPAC Name(3,4-dihydroxy-5-nitrophenyl)-(4-methylphenyl)methanone
Molecular FormulaC14H11NO5
Molecular Weight273.24
XLogP3.3
Topological Polar Surface Area103
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Heavy Atom Count20
Formal Charge0
Complexity372
SMILES
CC1=CC=C(C=C1)C(=O)C2=CC(=C(C(=C2)O)O)[N+](=O)[O-]
InChI
InChI=1S/C14H11NO5/c1-8-2-4-9(5-3-8)13(17)10-6-11(15(19)20)14(18)12(16)7-10/h2-7,16,18H,1H3
InChIKey
MIQPIUSUKVNLNT-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Tolcapone
CAS: 134308-13-7
CID: 4659569
Formula: C14H11NO5
MW: 273.24
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight273.24
XLogP33.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Exact Mass273.06372245
Monoisotopic Mass273.06372245
Topological Polar Surface Area103 Ų
Heavy Atom Count20
Formal Charge0
Complexity372
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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