Tolcapone

Modify Date: 2025-08-21 13:39:39

Tolcapone structure	Common Name	Tolcapone
	CAS Number	134308-13-7	Molecular Weight	273.241
	Density	1.4±0.1 g/cm3	Boiling Point	485.6±45.0 °C at 760 mmHg
	Molecular Formula	C₁₄H₁₁NO₅	Melting Point	126-128ºC
	MSDS	Chinese USA	Flash Point	205.7±17.2 °C
	Symbol	GHS09	Signal Word	Warning

Use of Tolcapone

Tolcapone(Ro 40-7592) is an orally active selective, potent catechol-O-methyltransferase (COMT) inhibitor. IC50 value:Target: COMTTolcapone inhibits both central and peripheral COMT. Tolcapone caused a rapid and reversible inhibition of COMT activity in erythrocytes in parallel with a dose-dependent decrease in the formation of 3-OMD. Tolcapone increased the area under the concentration-time curve and elimination half-life of levodopa. Tolcapone crosses the blood-brain barrier, and has been used for L-DOPA adjunct therapy in the treatment of Parkinson's disease.

Name	(3,4-dihydroxy-5-nitrophenyl)-(4-methylphenyl)methanone
Synonym	More Synonyms

Description	Tolcapone(Ro 40-7592) is an orally active selective, potent catechol-O-methyltransferase (COMT) inhibitor. IC50 value:Target: COMTTolcapone inhibits both central and peripheral COMT. Tolcapone caused a rapid and reversible inhibition of COMT activity in erythrocytes in parallel with a dose-dependent decrease in the formation of 3-OMD. Tolcapone increased the area under the concentration-time curve and elimination half-life of levodopa. Tolcapone crosses the blood-brain barrier, and has been used for L-DOPA adjunct therapy in the treatment of Parkinson's disease.
Related Catalog	Signaling Pathways >> Metabolic Enzyme/Protease >> COMT Signaling Pathways >> Neuronal Signaling >> COMT Research Areas >> Neurological Disease
References	[1]. Neil E. Paterson, Jennifer Ricciardi, Caitlin Wetzler, et al. Sub-optimal performance in the 5-choice serial reaction time task in rats was sensitive to methylphenidate, atomoxetine and d-amphetamine, but unaffected by the COMT inhibitor tolcapone. Neuros [2]. Saviana Di Giovanni, Simona Eleuteri, Katerina E. Paleologou, et al. Entacapone and Tolcapone, Two Catechol O-Methyltransferase Inhibitors, Block Fibril Formation of α-Synuclein and β-Amyloid and Protect against Amyloid-induced Toxicity. The Journal of Bi [3]. Panos Bitsios, Panos Roussos1. Tolcapone, COMT polymorphisms and pharmacogenomic treatment of schizophrenia. Pharmacogenomics. 2001,12 (4): 559-566. [4]. M.A. Vieira-Coelho, P. Soares-da-Silva. Ontogenic aspects of liver and kidney catechol-O- methyltransferase sensitivity to tolcapone. British Journal of Pharmacology.1996,117 (3):516-520. [5]. J. Dingemanse, K. Jorga, G. Zurcher,et al. Pharmacokinetic-pharmacodynamic interaction between the COMT inhibitor tolcapone and single-dose levodopa. British Journal of Clinical Pharmacology 1995, 40 (3):253-262.

Description

Related Catalog

Signaling Pathways >> Metabolic Enzyme/Protease >> COMT

Signaling Pathways >> Neuronal Signaling >> COMT

Research Areas >> Neurological Disease

References

[1]. Neil E. Paterson, Jennifer Ricciardi, Caitlin Wetzler, et al. Sub-optimal performance in the 5-choice serial reaction time task in rats was sensitive to methylphenidate, atomoxetine and d-amphetamine, but unaffected by the COMT inhibitor tolcapone. Neuros

[2]. Saviana Di Giovanni, Simona Eleuteri, Katerina E. Paleologou, et al. Entacapone and Tolcapone, Two Catechol O-Methyltransferase Inhibitors, Block Fibril Formation of α-Synuclein and β-Amyloid and Protect against Amyloid-induced Toxicity. The Journal of Bi

[3]. Panos Bitsios, Panos Roussos1. Tolcapone, COMT polymorphisms and pharmacogenomic treatment of schizophrenia. Pharmacogenomics. 2001,12 (4): 559-566.

[4]. M.A. Vieira-Coelho, P. Soares-da-Silva. Ontogenic aspects of liver and kidney catechol-O- methyltransferase sensitivity to tolcapone. British Journal of Pharmacology.1996,117 (3):516-520.

[5]. J. Dingemanse, K. Jorga, G. Zurcher,et al. Pharmacokinetic-pharmacodynamic interaction between the COMT inhibitor tolcapone and single-dose levodopa. British Journal of Clinical Pharmacology 1995, 40 (3):253-262.

Density	1.4±0.1 g/cm3
Boiling Point	485.6±45.0 °C at 760 mmHg
Melting Point	126-128ºC
Molecular Formula	C₁₄H₁₁NO₅
Molecular Weight	273.241
Flash Point	205.7±17.2 °C
Exact Mass	273.063721
PSA	103.35000
LogP	4.07
Vapour Pressure	0.0±1.3 mmHg at 25°C
Index of Refraction	1.661
Storage condition	-20°C Freezer

CHEMICAL IDENTIFICATION

RTECS NUMBER :: PC4952500

CHEMICAL NAME :: Methanone, (3,4-dihydroxy-5-nitrophenyl)(4-methylphenyl)-

CAS REGISTRY NUMBER :: 134308-13-7

LAST UPDATED :: 199709

DATA ITEMS CITED :: 8

MOLECULAR FORMULA :: C14-H11-N-O5

MOLECULAR WEIGHT :: 273.26

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :: LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :: Oral

SPECIES OBSERVED :: Rodent - rat

DOSE/DURATION :: >2 gm/kg

TOXIC EFFECTS :: Behavioral - somnolence (general depressed activity) Behavioral - ataxia Lungs, Thorax, or Respiration - respiratory depression

REFERENCE :: YACHDS Yakuri to Chiryo. Pharmacology and Therapeutics. (Raifu Saiensu Shuppan K.K., 2-5-13, Yaesu, Chuo-ku, Tokyo 104, Japan) V.1- 1972- Volume(issue)/page/year: 24(Suppl 10),S1513,199

TYPE OF TEST :: LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :: Oral

SPECIES OBSERVED :: Rodent - mouse

DOSE/DURATION :: 1600 mg/kg

TOXIC EFFECTS :: Behavioral - somnolence (general depressed activity) Behavioral - ataxia Lungs, Thorax, or Respiration - respiratory depression

REFERENCE :: YACHDS Yakuri to Chiryo. Pharmacology and Therapeutics. (Raifu Saiensu Shuppan K.K., 2-5-13, Yaesu, Chuo-ku, Tokyo 104, Japan) V.1- 1972- Volume(issue)/page/year: 24(Suppl 10),S1513,199 ** OTHER MULTIPLE DOSE TOXICITY DATA **

TYPE OF TEST :: TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :: Oral

SPECIES OBSERVED :: Rodent - rat

DOSE/DURATION :: 9300 mg/kg/4W-I

TOXIC EFFECTS :: Liver - changes in liver weight Related to Chronic Data - death

REFERENCE :: YACHDS Yakuri to Chiryo. Pharmacology and Therapeutics. (Raifu Saiensu Shuppan K.K., 2-5-13, Yaesu, Chuo-ku, Tokyo 104, Japan) V.1- 1972- Volume(issue)/page/year: 24(Suppl 10),S1521,199

TYPE OF TEST :: TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :: Oral

SPECIES OBSERVED :: Rodent - rat

DOSE/DURATION :: 91 gm/kg/26W-C

TOXIC EFFECTS :: Nutritional and Gross Metabolic - weight loss or decreased weight gain

REFERENCE :: YACHDS Yakuri to Chiryo. Pharmacology and Therapeutics. (Raifu Saiensu Shuppan K.K., 2-5-13, Yaesu, Chuo-ku, Tokyo 104, Japan) V.1- 1972- Volume(issue)/page/year: 24(Suppl 10),S1557,199

TYPE OF TEST :: TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :: Oral

SPECIES OBSERVED :: Mammal - dog

DOSE/DURATION :: 1120 mg/kg/4W-I

TOXIC EFFECTS :: Gastrointestinal - alteration in gastric secretion Kidney, Ureter, Bladder - other changes

REFERENCE :: YACHDS Yakuri to Chiryo. Pharmacology and Therapeutics. (Raifu Saiensu Shuppan K.K., 2-5-13, Yaesu, Chuo-ku, Tokyo 104, Japan) V.1- 1972- Volume(issue)/page/year: 24(Suppl 10),S1537,199

TYPE OF TEST :: TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :: Oral

SPECIES OBSERVED :: Mammal - dog

DOSE/DURATION :: 25830 mg/kg/26W-I

TOXIC EFFECTS :: Gastrointestinal - hypermotility, diarrhea Gastrointestinal - nausea or vomiting

REFERENCE :: YACHDS Yakuri to Chiryo. Pharmacology and Therapeutics. (Raifu Saiensu Shuppan K.K., 2-5-13, Yaesu, Chuo-ku, Tokyo 104, Japan) V.1- 1972- Volume(issue)/page/year: 24(Suppl 10),S1585,199

TYPE OF TEST :: TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :: Oral

SPECIES OBSERVED :: Mammal - dog

DOSE/DURATION :: 1760 mg/kg/15D-I

TOXIC EFFECTS :: Gastrointestinal - hypermotility, diarrhea Gastrointestinal - nausea or vomiting

REFERENCE :: YACHDS Yakuri to Chiryo. Pharmacology and Therapeutics. (Raifu Saiensu Shuppan K.K., 2-5-13, Yaesu, Chuo-ku, Tokyo 104, Japan) V.1- 1972- Volume(issue)/page/year: 24(Suppl 10),S1513,199 ** REPRODUCTIVE DATA **

TYPE OF TEST :: TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :: Oral

DOSE :: 3 gm/kg

SEX/DURATION :: female 6-15 day(s) after conception

TOXIC EFFECTS :: Reproductive - Maternal Effects - other effects

REFERENCE :: YACHDS Yakuri to Chiryo. Pharmacology and Therapeutics. (Raifu Saiensu Shuppan K.K., 2-5-13, Yaesu, Chuo-ku, Tokyo 104, Japan) V.1- 1972- Volume(issue)/page/year: 24(Suppl 10),S1631,199

Symbol	GHS09
Signal Word	Warning
Hazard Statements	H400
Precautionary Statements	P273
Hazard Codes	N
Risk Phrases	50
Safety Phrases	61
RIDADR	UN 3077 9 / PGIII
RTECS	PC4952500

3-O-Methyl Tolcapone

CAS#:134612-80-9

~92%

Tolcapone

CAS#:134308-13-7

Literature: Synthetic Communications, , vol. 38, # 5 p. 810 - 815

Precursor 1
CAS#:134612-80-9 3-O-Methyl Tolcapone
DownStream 0

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UNII-CIF6334OLY

1-(3,4-dihydroxy-5-nitrophenyl)-1-(4-methylphenyl)methanone

tolcapone

Methanone, (3,4-dihydroxy-5-nitrophenyl)(4-methylphenyl)-

tolcapone [INN_en]

3,4-Dihydroxy-4'-methyl-5-nitrobenzophenone

4'-methyl-3,4-dihydroxy-5-nitro-benzophenone

[14C]-Tolcapone

Tasmar (TN)

MFCD00866569

Methanone,(3,4-dihydroxy-5-nitrophenyl)(4-methylphenyl)

Tasmar

(3,4-Dihydroxy-5-nitrophenyl)(4-methylphenyl)methanone

Ro 40-7592

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Tolcapone

Use of Tolcapone

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