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Entacapone

CAT: 1568-C17218-02Size: 100 mgDry Ice: YesHazardous: No
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CAT#:1568-C17218-02Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
130929-57-6
Synonyms
OR-611
SKU
C17218-100mg
Target
Histone Methyltransferase
Applications
Epigenetics
Smiles
CCN (CC) C (=O) C (=CC1=CC (=C (C (=C1) O) O) [N+] (=O) [O-]) C#N
Molecular Formula
C14H15N3O5
Additionnal Information
Entacapone (OR-611) inhibits catechol-O-methyltransferase (COMT) with IC50 of 151 nM. Entacapone can be used for the research of Parkinson's disease. Entacapone serves as a inhibitor of FTO demethylation with an IC50 of 3.5 μM, can be used for the research of metabolic disorders.
Storage Conditions
2 years -80 in solvent

Chemical Information

Entacapone

Entacapone is a monocarboxylic acid amide that is N,N-diethylprop-2-enamide in which the hydrogen at position 2 is substituted by a cyano group and the hydrogen at the 3E position is substituted by a 3,4-dihydroxy-5-nitrophenyl group. It has a role as a central nervous system drug, an EC 2.1.1.6 (catechol O-methyltransferase) inhibitor, an antiparkinson drug and an antidyskinesia agent. It is a nitrile, a monocarboxylic acid amide, a member of catechols and a member of 2-nitrophenols.

CAS Number130929-57-6
PubChem CID5281081
IUPAC Name(E)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethylprop-2-enamide
Molecular FormulaC14H15N3O5
Molecular Weight305.29
XLogP2.1
Topological Polar Surface Area130
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Heavy Atom Count22
Formal Charge0
Complexity500
SMILES
CCN(CC)C(=O)/C(=C/C1=CC(=C(C(=C1)O)O)[N+](=O)[O-])/C#N
InChI
InChI=1S/C14H15N3O5/c1-3-16(4-2)14(20)10(8-15)5-9-6-11(17(21)22)13(19)12(18)7-9/h5-7,18-19H,3-4H2,1-2H3/b10-5+
InChIKey
JRURYQJSLYLRLN-BJMVGYQFSA-N
Chemical Structure
2D Structure
2D structure of Entacapone
CAS: 130929-57-6
CID: 5281081
Formula: C14H15N3O5
MW: 305.29
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight305.29
XLogP32.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Exact Mass305.10117059
Monoisotopic Mass305.10117059
Topological Polar Surface Area130 Ų
Heavy Atom Count22
Formal Charge0
Complexity500
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
A4168-100Entacapone

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