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| CAS No.: | 77-26-9 |
|---|---|
| Name: | BUTALBITAL |
| Article Data: | 5 |
| Molecular Structure: | |
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| Formula: | C11H16 N2 O3 |
| Molecular Weight: | 224.26 |
| Synonyms: | 2,4,6(1H,3H,5H)-Pyrimidinetrione,5-(2-methylpropyl)-5-(2-propenyl)- (9CI); Barbituric acid, 5-allyl-5-isobutyl-(8CI); 5-Allyl-5-(2-methylpropyl)barbituric acid;5-Allyl-5-(2'-methyl-n-propyl)barbituric acid; 5-Allyl-5-isobutylbarbituricacid; Alisobumal; Allylbarbital; Allylbarbitone; Allylisobutylbarbital;Allylisobutylbarbituric acid; Butalbarbital; Butalbital; Fioricet;Isobutylallylbarbituric acid; Isobutylallylbarturic acid; Itobarbital;Sandoptal; Tetrallobarbital |
| Density: | 1.1672 (rough estimate) |
| Melting Point: | 139-140 °C |
| Boiling Point: | 365.66°C (rough estimate) |
| Flash Point: | 11 °C |
| Solubility: | 1.702g/L(25 oC) |
| Hazard Symbols: | Xn,T,F |
| Risk Codes: | 22-43-39/23/24/25-23/24/25-11 |
| Safety: | Poison by ingestion and subcutaneous routes. Human systemic effects by ingestion: toxic psychosis, coma, reduced blood pressure, respiratory depression, nausea and vomiting, and kidney effects. When heated to decomposition it emits toxic NOx. See also ALLYL COMPOUNDS, BARBITURATES, and various barbital compounds. Used as a sleep aid. |
| PSA: | 75.27000 |
| LogP: | 1.61860 |
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Chemistry
Molecular Formula: C11H16N2O3
Molar mass: 224.26 g/mol
EINECS: 201-017-8
Density: 1.085 g/cm3
Index of Refraction: 1.47
Melting point: 139-140 °C
Storage temp: 2-8°C
Product categories of Allylbarbital (77-26-9): API's
Structure of Allylbarbital (77-26-9):
XLogP3-AA: 1.7
H-Bond Donor: 2
H-Bond Acceptor: 3
Systematic Name: 5-Allyl-5-isobutyl-hexahydropyrimidine-2,4,6-trione
SMILES: O=C1NC(=O)NC(=O)C1(CC(C)C)C\C=C
InChI: InChI=1/C11H16N2O3/c1-4-5-11(6-7(2)3)8(14)12-10(16)13-9(11)15/h4,7H,1,5-6H2,2-3H3,(H2,12,13,14,15,16)
InChIKey: UZVHFVZFNXBMQJ-UHFFFAOYAQ
Std. InChI: InChI=1S/C11H16N2O3/c1-4-5-11(6-7(2)3)8(14)12-10(16)13-9(11)15/h4,7H,1,5-6H2,2-3H3,(H2,12,13,14,15,16)
Std. InChIKey: UZVHFVZFNXBMQJ-UHFFFAOYSA-N
Uses
Allylbarbital (77-26-9) is often combined with other medications, such as paracetamol (acetaminophen) or aspirin, and is commonly prescribed for the treatment of pain and headache.
Toxicity Data With Reference
| 1. | orl-wmn TDLo:400 mg/kg:CVS,PUL,GIT | SAVEAB Sammlung von Vergiftungsfaellen. 10 (1939),181A. | ||
| 2. | orl-chd TDLo:10 mg/kg:CNS,KID | SAVEAB Sammlung von Vergiftungsfaellen. 10 (1939),209A. | ||
| 3. | scu-rat LD50:160 mg/kg | AEPPAE Naunyn-Schmiedebergs Archiv fuer Experimentelle Pathologie und Pharmakologie. 152 (1930),341. | ||
| 4. | orl-pgn LD50:75 mg/kg | TXAPA9 Toxicology and Applied Pharmacology. 21 (1972),315. | ||
| 5. | orl-dck LD50:237 mg/kg | TXAPA9 Toxicology and Applied Pharmacology. 21 (1972),315. | ||
| 6. | orl-bsd LD50:75 mg/kg | TXAPA9 Toxicology and Applied Pharmacology. 21 (1972),315. |
Safety Profile
Poison by ingestion and subcutaneous routes. Human systemic effects by ingestion: toxic psychosis, coma, reduced blood pressure, respiratory depression, nausea and vomiting, and kidney effects. When heated to decomposition it emits toxic NOx. See also ALLYL COMPOUNDS, BARBITURATES, and various barbital compounds. Used as a sleep aid.
Specification
Allylbarbital (77-26-9) also can be called Butalbital ; Alisobumal ; Tetrallobarbital and 5-(2-Methylpropyl)-5-prop-2-en-1-ylpyrimidin-2,4,6(1H,3H,5H)-trion .It is a barbiturate with an intermediate duration of action. It has the same chemical formula as talbutal but a different structure.