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| CAS No.: | 77-02-1 |
|---|---|
| Name: | APROBARBITAL METHANOL SOLUTION |
| Molecular Structure: | |
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| Formula: | C10H14 N2 O3 |
| Molecular Weight: | 210.233 |
| Synonyms: | 2,4,6(1H,3H,5H)-Pyrimidinetrione,5-(1-methylethyl)-5-(2-propenyl)- (9CI); Barbituric acid, 5-allyl-5-isopropyl-(8CI); 5-Allyl-5-isopropylbarbituric acid; 5-Isopropyl-5-allylbarbituric acid;Allional; Allonal; Allylisopropylbarbituric acid; Allylisopropylmalonylurea;Allylpropymal; Allypropymal; Alurate; Alurate Elixir Verdum; Aprobarbital; Aprobarbitone;Aprozal; Isopropylallylbarbituric acid; NSC 120769; Numal |
| Density: | 1.2056 (rough estimate) |
| Melting Point: | 140-141.5° |
| Boiling Point: | 349.75°C (rough estimate) |
| Solubility: | 4.121g/L(25 oC) |
| Safety: | Poison by ingestion and intraperitoneal routes. When heated to decomposition it emits toxic fumes of NOx. See also BARBITURATES and ALLYL COMPOUNDS. A sedative and hypnotic agent. |
| PSA: | 75.27000 |
| LogP: | 1.22850 |
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Chemistry
Allonal(77-02-1) is also named as aprobarbital;5-Ally-5-isopropyl barbituric acid; 5-Allyl-5-isopropylbarbituric acid; allyisopropyl-barbituric acid; allylisopropyl-malonylurea; Alurate; Numal,and so on.
CAS: 77-02-1
Molecular Formula: C10H14N2O3
Molecular Weight: 210.22976
EINECS: 200-997-4
Molecular structure:
XLogP3: 1.1
H-Bond Donor: 2
H-Bond Acceptor: 3
Rotatable Bond Count: 3
Tautomer Count: 5
Exact Mass: 210.100442
MonoIsotopic Mass: 210.100442
Topological Polar Surface Area: 75.3
Heavy Atom Count: 15
Formal Charge: 0
Complexity: 314
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
Density:1.119 g/cm3
Index of Refraction: 1.476
Molar Refractivity: 52.98 cm3
Molar Volume: 187.7 cm3
Polarizability: 21 10-24cm3
Surface Tension: 34.9 dyne/cm
Uses
Allonal(77-02-1) is commonly used as hypnotic sedative drugs.
Toxicity Data With Reference
| 1. | ipr-rat LDLo:100 mg/kg | JPETAB Journal of Pharmacology and Experimental Therapeutics. 44 (1932),325. | ||
| 2. | ipr-mus LD50:200 mg/kg | ARZNAD Arzneimittel-Forschung. Drug Research. 12 (1962),389. | ||
| 3. | scu-mus LD50:350 mg/kg | ARZNAD Arzneimittel-Forschung. Drug Research. 8 (1958),25. | ||
| 4. | orl-rbt LDLo:160 mg/kg | JPETAB Journal of Pharmacology and Experimental Therapeutics. 44 (1932),325. | ||
| 5. | ipr-rbt LDLo:90 mg/kg | JPETAB Journal of Pharmacology and Experimental Therapeutics. 44 (1932),325. |
RTECS: CP8925000
Safety Profile
Allonal(77-02-1) is poisonous by ingestion and intraperitoneal routes. When heated to decomposition it emits toxic fumes of NOx. A sedative and hypnotic agent.