76-74-4
Product Name:
Pentobarbital
Formula:
C11H18N2O3
Synonyms:
5-Ethyl-5-(1-methylbutyl)-2,4,6-trioxohexahydropyrimidine;Nembutal
Inquiry
CHEMICAL AND PHYSICAL PROPERTIES
| Physical Description | Solid |
|---|---|
| Color/Form | Crystals from alcohol |
| Odor | Practically odorless |
| Melting Point | 129.5 °C |
| Solubility | 679 mg/L (at 25 °C) |
| LogP | 2.1 |
| LogS | -2.52 |
| Stability/Shelf Life | Aqueous solutions of pentobarbital sodium are not stable, and solutions for injection should not be used if they contain a precipitate. The drug is more stable in propylene glycol, and this vehicle is used as a solvent in commercially available injections. Solutions of pentobarbital sodium should not be added to acidic solutions because precipitation of pentobarbital may occur. Pentobarbital sodium suppositories should be stored at 2-8 °C. |
| Decomposition | When heated to decomposition it emits toxic fumes of /nitric oxide/. |
| Dissociation Constants | 8.11 (at 25 °C) |
| Kovats Retention Index | 1740 1711 1716 1711.5 1716 1740 1740 1740 1720 1732 1763 1720 1721 1733 1770 1730 1730 1730 1735 1740 1760 1765 1719 1737 1729.7 1733.1 1740 1706 1721 1740 1720 1780 1740 1730 1740 1765 1741 1730 1739 1750 1758 1750 1740 1740 293.65 295.45 |
| Other Experimental Properties | The pK values of the hypnotically active barbituric acids range between 7.78 and 8.30. Disubstituted barbituric acids are present, to ca. 50 %, in the undissociated form under physiological conditions (pH 7.4). Only this form of the drug can pass through biological membranes. The degree of dissociation is strongly influenced by slight alterations in pH. |
SAFETY INFORMATION
| Signal word | Danger |
|---|---|
| Pictogram(s) |
 Skull and Crossbones Acute Toxicity GHS06  Health Hazard GHS08 |
| GHS Hazard Statements |
H301:Acute toxicity,oral H336:Specific target organ toxicity,single exposure; Narcotic effects |
| Precautionary Statement Codes |
P201:Obtain special instructions before use. P202:Do not handle until all safety precautions have been read and understood. 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+P310:IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician. |
COMPUTED DESCRIPTORS
| Molecular Weight | 226.27 g/mol |
|---|---|
| XLogP3 | 2.1 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 4 |
| Exact Mass | 226.13174244 g/mol |
| Monoisotopic Mass | 226.13174244 g/mol |
| Topological Polar Surface Area | 75.3 Ų |
| Heavy Atom Count | 16 |
| Formal Charge | 0 |
| Complexity | 305 |
| 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
Pentobarbital is a member of the class of barbiturates, the structure of which is that of barbituric acid substituted at C-5 by ethyl and sec-pentyl groups. It has a role as a GABAA receptor agonist.