76-73-3
Product Name:
SECOBARBITAL
Formula:
C12H18N2O3
Synonyms:
5-(1-Methylbutyl)-5-(2-propenyl)-2,4,6(1H,3H,5H)-pyrimidinetrione;5-Allyl-5-(1-methylbutyl)barbituric acid;Quinalbarbitone;Seconal
Inquiry
CHEMICAL AND PHYSICAL PROPERTIES
| Physical Description | Solid |
|---|---|
| Color/Form | WHITE, AMORPHOUS OR CRYSTALLINE POWDER |
| Odor | ODORLESS |
| Taste | Slightly bitter |
| Melting Point | 100 °C |
| Solubility | 550 mg/L |
| LogP | 1.97 |
| Stability/Shelf Life | Sensitive to air /Sodium seconal/ |
| Decomposition | When heated to decomposition it emits toxic fumes of /nitrogen oxides/. |
| pH | ABOUT 5.6 (SATURATED SOLN) |
| Refractive Index | INDEX OF REFRACTION: 1.4936 @ 25 °C/D; N ALPHA: 1.487; N BETA: 1.557; N GAMMA: 1.563; SADTLER REFERENCE NUMBER R612; MAX ABSORPTION (PH 9.4 BORATE BUFFER): 240 NM (A= 330, 1%, 1 CM) |
| Dissociation Constants | 7.8 |
| Kovats Retention Index | 1791 1763 1769 1763 1769 1790 1795 1772 1777 1786 1768 1770 1820 1790 1790 1790 1795 1815 1770 1785.1 1787.9 1773.4 1757 1766 1763 1763 1769 1775 1786 1770 1770 1791 1790 1793.7 1775 1788 1788 |
| Other Experimental Properties | A white odorless hygroscopic powder with a bitter taste. Soluble 1 in 3 of water and 1 in 5 of alcohol; practically insoluble in chloroform and ether. A 10% solution in water has a pH of 9.7 to 10.5 and decomposes on standing. A 3.9% solution is iso-osmotic with serum. /Secobarbital sodium/ |
SAFETY INFORMATION
| Signal word | Danger |
|---|---|
| Pictogram(s) |
 Skull and Crossbones Acute Toxicity GHS06 |
| GHS Hazard Statements |
H301: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 |
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 | 238.28 g/mol |
|---|---|
| XLogP3 | 2 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 5 |
| Exact Mass | 238.13174244 g/mol |
| Monoisotopic Mass | 238.13174244 g/mol |
| Topological Polar Surface Area | 75.3 Ų |
| Heavy Atom Count | 17 |
| Formal Charge | 0 |
| Complexity | 343 |
| 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
Secobarbital is a member of the class of barbiturates that is barbituric acid in which the hydrogens at position 5 are substituted by prop-2-en-1-yl and pentan-2-yl groups. It has a role as an anaesthesia adjuvant, a GABA modulator and a sedative. It is functionally related to a barbituric acid. It is a conjugate acid of a secobarbital (1-).