HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
Aprobarbital
Numal · Isonal · Aprozal · Allonal · Alurate · Allional · NSC120769 · Aprobarbita
Identifikatoren & physikalische Daten
| CAS No. | 77-02-1 |
|---|---|
| Summenformel | C10H14N2O3 |
| Durchschnittliche Molmasse | 210,23 g/mol |
| Monoisotopische Masse | 210,10044231 g/mol |
| SMILES | C=CCC1(C(C)C)C(=O)NC(=O)NC1=O |
| InChIKey | UORJNBVJVRLXMQ-UHFFFAOYSA-N |
| PubChem CID | 6464 |
| ChEMBL | CHEMBL7863 |
| ChEBI | CHEBI:2791 |
| EC No. | 200-997-4 |
| DTXSID | DTXSID8022616 |
| Lokaler Name | Aprobarbital |
Chemische & physikalische Eigenschaften
| XLogP | 1,1 |
|---|---|
| Polarare Oberfläche (TPSA) | 75,3 |
| H-Brücken-Donoren | 2 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 3 |
| Schwere Atome | 15 |
| Formalladung | 0 |
| Komplexität | 314 |
| Arzneimittel | DEA NFLIS-Drug Category -> Depressants and TranquilizersPharmaceuticals -> BarbituratesPharmaceuticals -> Listed in ZINC15 |
| pH | A SATURATED AQUEOUS SOLN IS ACID TO LITMUS |
| SpringerMaterials Properties | Density |
| LogP (Verteilungskoeffizient) | 1.151.22 |
| Geschmack | SLIGHTLY BITTER |
| Color/Form | CRYSTALSFine, white, crystalline powder |
| Löslichkeit | POWDERHYGROSCOPICSLIGHTLY BITTER TASTEVERY SOL IN WATERSLIGHTLY SOL IN ALCPRACTICALLY INSOL IN ETHERAQ SOLN ARE ALKALINE TO LITMUS /APROBARBITAL SODIUM SALT/ALMOST INSOL IN WATER, PETROLEUM ETHER, ALIPHATIC HYDROCARBONSSOL IN ALC, CHLOROFORM, ETHER, ACETONE, BENZENE, GLACIAL ACETIC ACID, FIXED ALKALI HYDROXIDE SOLN.Lipid solubility is low.5.17e+00 g/LDMSO (Slightly), Methanol (Slightly)4.121g/L(25 ºC) |
| Decomposition | When heated to decomp it emits toxic fumes of oxides of nitrogen. /Aprobarbital sodium/ |
| Schmelzpunkt | 140-141.5 °C141 °C140-141.5° |
| Brechungsindex | INDEX OF REFRACTION ALPHA: 1.520BETA: 1.581GAMMA: 1.6001.5000 (estimate) |
| Physical Description | Solid |
| Stability/Shelf Life | STABLE IN AIR |
| Siedepunkt | 349.75°C (rough estimate) |
| Dichte | 1.2056 (rough estimate) |
| Lagerbedingungen | 2-8°C |
| pKa (Säurekonstante) | 7.81±0.10(Predicted) |
| Aggregatzustand | Solid |
| Farbe | White to Off-White |
| Hauptanwendungen | forensics and toxicology |
| InChI | 1S/C10H14N2O3/c1-4-5-10(6(2)3)7(13)11-9(15)12-8(10)14/h4,6H,1,5H2,2-3H3,(H2,11,12,13,14,15) |
| InChIKey | UORJNBVJVRLXMQ-UHFFFAOYSA-N |
| SMILES | O=C1C(C(C)C)(CC=C)C(NC(N1)=O)=O |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]P264, P270, P301+P316, P321, P330, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 40 reports by companies from 1 notifications to the ECHA C&L Inventory. |
|---|---|
| Weitere Sicherheitsinformationen | IMAP assessments - 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-(1-methylethyl)-5-(2-propenyl)-: Human health tier I assessment |
| FDA-Anforderungen | Manufacturers, packers, and distributors of drug and drug products for human use are responsible for complying with the labeling, certification, and usage requirements as prescribed by the Federal Food, Drug, and Cosmetic Act, as amended (secs 201-902, 52 Stat. 1040 et seq., as amended21 U.S.C. 321-392).5-Allyl-5-isopropylbarbituric acid is a chemical derivative of barbituric acid, named in section 502(d) of the Federal Food, Drug, and Cosmetic Act, and is hereby designated as habit forming.Warning and caution statements for 5-allyl-5-isopropylbarbituric acid specifically required by law. PREPARATIONS CONTAINING HABIT-FORMING DERIVATIVES OF SUBSTANCES NAMED IN SECTION 502(d) OF THE FEDERAL FOOD, DRUG, AND COSMETIC ACT ... The statement "Warning-May be habit forming" is required to appear on the labels of all drugs containing derivatives designated in 21 CFR 329.1 ... as habit forming.Schedules of controlled substances are established by section 202 of the Controlled Substances Act (21 U.S.C. 812). Schedule III includes any substance which contains any quantity of a derivative of barbituric acid or any salt thereof. DEA Code #2100Drug class: Depressant. /Derivatives of barbituric acid or any salt thereof/For more FDA Requirements (Complete) data for APROBARBITAL (6 total), please visit the HSDB record page. |
| Hazard Classes and Categories | Acute Tox. 3 (100%) |
| Lagerbedingungen | Oral solution should be stored in tight, light-resistant containers at a temperature less than 40 °C, preferably between 15 to 30 °Cfreezing should be avoided. ... Expiration date /is/ 4 years following the date of manufacture. |
| Wechselwirkungen | IN CAT CEREBRAL CORTEX, BARBITURATES IN ANESTHETIC DOSES SELECTIVELY ABOLISH EXCITATION BUT NOT INHIBITION ELICITED BY NOREPINEPHRINE APPLIED DIRECTLY TO VARIOUS SYNAPSES... /BARBITURATES/ |
Anwendungen & Verwendung
Verwenden
Controlled substance (depressant). Sedative, hypnotic.