Products for Research Use Only
RegisterLogin

Entacapone

CAT: 0127-OR1028244-02Size: 1 gDry Ice: NoHazardous: No
Product image 1
1 / 1
CAT#:0127-OR1028244-02Size:1 g
Selected
24/48H Stock Items & 2 to 6 Weeks non Stock Items.
Quick Request Actions
CAS Number
130929-57-6
Synonyms
(E) -2-cyano-3- (3,4-dihydroxy-5-nitrophenyl) -N, N-diethylprop-2-enamide
Purity
99%
Smiles
CCN(CC)C(=O)/C(=C/C1=CC(=C(C(=C1)O)O)[N+](=O)[O-])/C#N

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

Popular Products