152-72-7
Product Name:
ACENOCOUMAROL
Formula:
C19H15NO6
Synonyms:
(±)-Acenocoumarin;3-(α-Acetonyl-p-nitrobenzyl)-4-hydroxy-coumarin
Inquiry
CHEMICAL AND PHYSICAL PROPERTIES
| Physical Description | Solid |
|---|---|
| Color/Form | Crystals |
| Odor | Odorless |
| Taste | Tasteless |
| Melting Point | 196-199 |
| Solubility | practically insoluble |
| LogP | 1.98 |
| Decomposition | When heated to decomposition it emits toxic fumes such as /nitric oxides/. |
| Dissociation Constants | pKa = 5.05 |
| Kovats Retention Index | 1779 |
| Other Experimental Properties | Forms water-soluble salts with alkalies |
SAFETY INFORMATION
| Signal word | Warning |
|---|---|
| Pictogram(s) |
 Exclamation Mark Irritant GHS07 |
| GHS Hazard Statements |
H302:Acute toxicity,oral H315:Skin corrosion/irritation H319:Serious eye damage/eye irritation H335:Specific target organ toxicity, single exposure;Respiratory tract irritation |
| Precautionary Statement Codes |
P261:Avoid breathing dust/fume/gas/mist/vapours/spray. P264:Wash hands thoroughly after handling. P264:Wash skin thouroughly after handling. P270:Do not eat, drink or smoke when using this product. P301+P312:IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell. 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. |
COMPUTED DESCRIPTORS
| Molecular Weight | 353.3 g/mol |
|---|---|
| XLogP3 | 2.5 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 4 |
| Exact Mass | 353.08993720 g/mol |
| Monoisotopic Mass | 353.08993720 g/mol |
| Topological Polar Surface Area | 109 Ų |
| Heavy Atom Count | 26 |
| Formal Charge | 0 |
| Complexity | 614 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Covalently-Bonded Unit Count | 1 |
| Compound Is Canonicalized | Yes |
PRODUCT INTRODUCTION
description
Acenocoumarol is a hydroxycoumarin that is warfarin in which the hydrogen at position 4 of the phenyl substituent is replaced by a nitro group. It has a role as an anticoagulant and an EC 1.6.5.2 [NAD(P)H dehydrogenase (quinone)] inhibitor. It is a C-nitro compound, a hydroxycoumarin and a methyl ketone.