CHEMICAL AND PHYSICAL PROPERTIES
| Physical Description | Solid |
|---|---|
| Color/Form | Crystals from acetic acid + hydrochloric acid |
| Melting Point | 162-163 °C |
| LogP | 2.8 |
| Stability/Shelf Life | Stable under recommended storage conditions. |
| Dissociation Constants | pKa approximately 4.5 |
COMPUTED DESCRIPTORS
| Molecular Weight | 305.29 g/mol |
|---|---|
| XLogP3 | 2.1 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 4 |
| Exact Mass | 305.10117059 g/mol |
| Monoisotopic Mass | 305.10117059 g/mol |
| Topological Polar Surface Area | 130 Ų |
| Heavy Atom Count | 22 |
| Formal Charge | 0 |
| Complexity | 500 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| Covalently-Bonded Unit Count | 1 |
| Compound Is Canonicalized | Yes |
PRODUCT INTRODUCTION
description
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 an EC 2.1.1.6 (catechol O-methyltransferase) inhibitor, an antiparkinson drug, a central nervous system drug and an antidyskinesia agent. It is a monocarboxylic acid amide, a nitrile, a member of catechols and a member of 2-nitrophenols.