Name: Tolcapone
Brand: Selleck Chemicals
SKU: S4021
Availability: InStock
Rating: 5 (3 reviews)

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Quality Control

Batch: S402101 DMSO]55 mg/mL]false]Ethanol]55 mg/mL]false]Water]Insoluble]false Purity: 99.91%

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COA
NMR
HPLC
SDS/MSDS
Datasheet

99.91

Related Targets	Dehydrogenase HSP Transferase P450 (e.g. CYP17) PDE phosphatase PPAR Vitamin Carbohydrate Metabolism Mitochondrial Metabolism
Featured Inhibitors	Y-27632 Dihydrochloride SB431542 CHIR-99021 (Laduviglusib) RMC-7977 RMC-6236 (Daraxonrasib) MRTX1133 MG132 Z-VAD-FMK VT3989 IAG933

Solubility

In vitro
Batch:

DMSO : 55 mg/mL (201.28 mM)
(Moisture-contaminated DMSO may reduce solubility. Use fresh, anhydrous DMSO.)

Ethanol : 55 mg/mL

Water : Insoluble

Molarity Calculator

Mass	Concentration	Volume	Molecular Weight
Mass value Mass unit	Concentration value Concentration unit	Volume value Volume unit	Molecular weight (g/mol)

Dilution Calculator Molecular Weight Calculator

In vivo batch selection In vivo Batch:
Homogeneous suspension	CMC-NA	≥5mg/ml	Taking the 1 mL working solution as an example, add 5 mg of this product to 1 ml of CMC-Na solution, mix evenly to obtain a homogeneous suspension with a final concentration of 5 mg/ml.
Clear solution	5%DMSO 1 40%PEG300 2 5%Tween80 3 50%ddH2O Validated by Selleck labs. Should you need adjustments to this formulation, contact our sales team for custom testing.	2.75mg/ml (10.06mM)	Taking the 1 mL working solution as an example, add 50 μL of 55 mg/ml clarified DMSO stock solution to 400 μL of PEG300, mix evenly to clarify it; add 50 μL of Tween80 to the above system, mix evenly to clarify; then continue to add 500 μL of ddH2O to adjust the volume to 1 mL. The mixed solution should be used immediately for optimal results.
Clear solution	5% DMSO 1 95% Corn oil Validated by Selleck labs. Should you need adjustments to this formulation, contact our sales team for custom testing.	0.39mg/ml (1.43mM)	Taking the 1 mL working solution as an example, add 50 μL of 7.8 mg/ml clear DMSO stock solution to 950 μL of corn oil and mix evenly. The mixed solution should be used immediately for optimal results.

In vivo Formulation Calculator (Clear solution)

Step 1: Enter information below (Recommended: An additional animal making an allowance for loss during the experiment)

Dosage: mg/kg

Average weight of animals: g

Dosing volume per animal: μL

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Step 2: Enter the in vivo formulation (This is only the calculator, not formulation. Please contact us first if there is no in vivo formulation at the solubility Section.)

% DMSO

%

% Tween 80

% ddH₂O

% DMSO

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Calculation results:

Working concentration: mg/ml;

Method for preparing DMSO master liquid: mg drug pre-dissolved in μL DMSO ( Master liquid concentration mg/mL, Please contact us first if the concentration exceeds the DMSO solubility of the batch of drug. )

Method for preparing in vivo formulation: Take μL DMSO master liquid, next addμL PEG300, mix and clarify, next addμL Tween 80, mix and clarify, next add μL ddH₂O, mix and clarify.

Method for preparing in vivo formulation: Take μL DMSO master liquid, next add μL Corn oil, mix and clarify.

Note: 1. Please make sure the liquid is clear before adding the next solvent.
2. Be sure to add the solvent(s) in order. You must ensure that the solution obtained, in the previous addition, is a clear solution before proceeding to add the next solvent. Physical methods such
as vortex, ultrasound or hot water bath can be used to aid dissolving.

Chemical Information, Storage & Stability

Molecular Weight	273.24	Formula	C₁₄H₁₁NO₅	Storage (From the date of receipt)	3 years-20°Cpowder
CAS No.	134308-13-7	Download SDF		Storage of Stock Solutions	1 year-80°Cin solvent 1 month-20°Cin solvent
Synonyms	Ro 40-7592			SMILES	CC1=CC=C(C=C1)C(=O)C2=CC(=C(C(=C2)O)O)[N+](=O)[O-]

Read more about storage stability stock solution CAS number SMILES

Mechanism of Action

Targets/IC₅₀/Ki	COMT 30 nM(Ki)
In vitro	Tolcapone functions as a selective peripheral and central COMT inhibitor, exerting no effect on adrenergic, serotonergic, or cholinergic receptors or other enzymes involved in synthesis or catabolism of catecholamines. This compound produces a concentration-dependent decrease in COMT activity in liver homogenates of developing (3 days-old) and adult (60 days-old) rats with V_max, K_m and IC50 of 5.3 nM/mg/h, 3.3 μM, 41 nM, and 2.9 nM/mg/h, 13.1 μM, 720 nM, respectively. It also produces a concentration-dependent decrease in COMT activity in kidney of developing (3 days-old) and adult (60 days-old) rats with V_max, K_m and IC50 of 2.6 nM/mg/h, 2.7 μM, 8 nM, and 3.5 nM/mg/h, 24 μM, 177 nM, respectively.
In vivo	Tolcapone orally administrated is able to crosses the blood-brain barrier. Acute administration of this compound increases basal levels of L-DOPA and dihydroxyphenylacetic acid (DOPAC) and decreases basal homovanillic acid (HVA) levels, but does not affect basal dopamine levels. This compound (30 mg/kg p.o.) combined with benserazide (15 mg/kg p.o.) and a low dose of L-dopa (10 mg/kg p.o.) almost completely blockes (for about 6 h) the formation of 3-O-methyldopa (3-OMD) in brain and plasma, producing a long-lasting increase of L-DOPA in plasma and a parallel marked increase of L-DOPA and dopamine in the brain. It displays behavioural and neurochemical benefits on animals. This chemical (30 mg/kg p.o.) increases the effect of L-DOPA (plus benserazide) on locomotor activity, reserpine-induced hypothermia, and catalepsy induced by pimozide, haloperidol and fluphenazine. It also increases locomotor hyperactivity induced by amphetamine or nomifensine, as well as stereotypy induced by amphetamine (but not apomorphine).
References	[1] https://pubmed.ncbi.nlm.nih.gov/2239490/ [2] https://pubmed.ncbi.nlm.nih.gov/8821542/ [3] https://pubmed.ncbi.nlm.nih.gov/1549240/ [4] https://pubmed.ncbi.nlm.nih.gov/2089102/ [5] https://pubmed.ncbi.nlm.nih.gov/1977408/

Clinical Trial Information

(data from https://clinicaltrials.gov, updated on 2026-06-10)

NCT Number	Recruitment	Conditions	Sponsor/Collaborators	Start Date	Phases
NCT05624528	ACTIVE_NOT_RECRUITING	Obsessive-Compulsive Disorder; OCD	University of Chicago	2023-06-22	PHASE2
NCT03904498	COMPLETED	Alcohol Use Disorder; Attention Deficit Hyperactivity Disorder	University of Colorado, Denver	2021-08-16	PHASE2
NCT05065671	COMPLETED	Microbial Colonization	Rutgers, The State University of New Jersey	2022-02-01	PHASE1
NCT06387771	UNKNOWN	Schizophrenia	Clinica Universidad de Navarra, Universidad de Navarra	2014-09-22	PHASE2
NCT04205994	COMPLETED	Decision Making; Executive Function; Dopamine	University of California, Berkeley	2019-12-01	EARLY_PHASE1
NCT02260570	COMPLETED	Mild Traumatic Brain Injury	VA Office of Research and Development	2015-08-01	EARLY_PHASE1

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Tolcapone COMT inhibitor

Chemical Structure

Molecular Weight: 273.24