66-76-2
Product Name:
DICUMAROL
Formula:
C19H12O6
Synonyms:
3,3ʹ-Methylenebis(4-hydroxycoumarin), Bishydroxycoumarin, Dicumarol;Bishydroxycoumarin;Dicoumarol;Dicoumarol - CAS 66-76-2 - Calbiochem;Dicumarol
Inquiry
CHEMICAL AND PHYSICAL PROPERTIES
| Physical Description | White solid with a mild pleasant odor; [HSDB] |
|---|---|
| Color/Form | White or creamy white, crystalline powder |
| Odor | Slight, pleasant odor |
| Taste | Slightly bitter taste |
| Melting Point | 290 °C |
| Solubility | 128 mg/L |
| LogP | 2.07 |
| Decomposition | When heated to decomposition it emits acrid smoke and fumes. |
| Collision Cross Section | 182 Ų [M+H]+ [CCS Type: TW, Method: calibrated with polyalanine and drug standards] |
| Chemical Classes | Pesticides -> Rodenticides, Anticoagulant |
SAFETY INFORMATION
| Signal word | Danger |
|---|---|
| Pictogram(s) |
 Skull and Crossbones Acute Toxicity GHS06  Health Hazard GHS08  Environment GHS09 |
| GHS Hazard Statements |
H301:Acute toxicity,oral H372:Specific target organ toxicity, repeated exposure H411:Hazardous to the aquatic environment, long-term hazard |
| Precautionary Statement Codes |
P260:Do not breathe 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. P273:Avoid release to the environment. P314:Get medical advice/attention if you feel unwell. P301+P310:IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician. |
COMPUTED DESCRIPTORS
| Molecular Weight | 336.3 g/mol |
|---|---|
| XLogP3 | 2.6 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 2 |
| Exact Mass | 336.06338810 g/mol |
| Monoisotopic Mass | 336.06338810 g/mol |
| Topological Polar Surface Area | 93.1 Ų |
| Heavy Atom Count | 25 |
| Formal Charge | 0 |
| Complexity | 605 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Covalently-Bonded Unit Count | 1 |
| Compound Is Canonicalized | Yes |
PRODUCT INTRODUCTION
description
Dicoumarol is a naturally occurring hydroxycoumarin derivative, structurally defined as a methane molecule substituted with two 4-hydroxycoumarin-3-yl groups. Functionally, it is a vitamin K antagonist and, like the related drug warfarin, has been used clinically as an anticoagulant. Its biological activity also includes the inhibition of specific enzymes, namely NAD(P)H dehydrogenase (quinone) (EC 1.6.5.2) and the heat shock protein Hsp90.