130929-57-6
Product Name:
Entacapone
Formula:
C14H15N3O5
Synonyms:
2-Cyano-N,N-diethyl-3-(3,4-dihydroxy-5-nitrophenyl)propenamide
Inquiry
CHEMICAL AND PHYSICAL PROPERTIES
Physical Description | Solid |
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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 |
SAFETY INFORMATION
Signal word | Warning |
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Pictogram(s) |
Exclamation Mark Irritant GHS07 |
GHS Hazard Statements |
H315:Skin corrosion/irritation H319:Serious eye damage/eye irritation |
Precautionary Statement Codes |
P264:Wash hands thoroughly after handling. P264:Wash skin thouroughly after handling. P280:Wear protective gloves/protective clothing/eye protection/face protection. P302+P352:IF ON SKIN: wash with plenty of soap and water. P305+P351+P338:IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continuerinsing. P332+P313:IF SKIN irritation occurs: Get medical advice/attention. P337+P313:IF eye irritation persists: Get medical advice/attention. |
COMPUTED DESCRIPTORS
Molecular Weight | 305.29 g/mol |
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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.