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| Name |
Allyl sec-butyl thiobarbituric acid |
EINECS | N/A |
| CAS No. | 2095-58-1 | Density | 1.18g/cm3 |
| PSA | 97.27000 | LogP | 1.67770 |
| Solubility | N/A | Melting Point |
142-143 °C |
| Formula | C11H16 N2 O2 S | Boiling Point | °Cat760mmHg |
| Molecular Weight | 240.326 | Flash Point | °C |
| Transport Information | N/A | Appearance | N/A |
| Safety | Poison by intravenous and rectal routes. When heated to decomposition it emits very toxic fumes of SOx and NOx. See also BARBITURATES and ALLYL COMPOUNDS. | Risk Codes | N/A |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
4,6(1H,5H)-Pyrimidinedione,dihydro-5-(1-methylpropyl)-5-(2-propenyl)-2-thioxo- (9CI); Barbituric acid,5-allyl-5-sec-butyl-2-thio- (7CI,8CI) |
Allyl sec-butyl thiobarbituric acid Chemical Properties
The Molecular Structure of Allyl sec-butyl thiobarbituric acid (CAS NO.2095-58-1):
Molecular Formula: C11H16N2O2S
Molecular Weight: 240.321940 g/mol
Classification: Drug / Therapeutic Agent
IUPAC: 5-butan-2-yl-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
Nominal Mass: 240 Da
Average Mass: 240.3219 Da
Monoisotopic Mass: 240.093248 Da
ACD/LogP: 2.61
ACD/LogD (pH 5.5): 2.61
ACD/LogD (pH 7.4): 2.5
ACD/BCF (pH 5.5): 56.26
ACD/BCF (pH 7.4): 43.98
ACD/KOC (pH 5.5): 622.26
ACD/KOC (pH 7.4): 486.46
Polar Surface Area: 72.71Å2
Index of Refraction: 1.557
Molar Refractivity: 65.33 cm3
Molar Volume: 202.8 cm3
Surface Tension: 49.4 dyne/cm
Density: 1.18 g/cm3
InChI: InChI=1/C11H16N2O2S/c1-4-6-11(7(3)5-2)8(14)12-10(16)13-9(11)15/h4,7H,1,5-6H2,2-3H3,(H2,12,13,14,15,16)
Smiles: C1(C(NC(=S)NC1=O)=O)([C@@H](CC)C)CC=C
Allyl sec-butyl thiobarbituric acid Toxicity Data With Reference
| 1. | ivn-mus LD50:150 mg/kg | ARZNAD Arzneimittel-Forschung. Drug Research. 4 (1954),441. | ||
| 2. | orl-rbt LDLo:500 mg/kg | JPETAB Journal of Pharmacology and Experimental Therapeutics. 60 (1937),189. | ||
| 3. | ivn-rbt LDLo:60 mg/kg | JPETAB Journal of Pharmacology and Experimental Therapeutics. 60 (1937),189. | ||
| 4. | rec-rbt LDLo:110 mg/kg | JPETAB Journal of Pharmacology and Experimental Therapeutics. 60 (1937),189. |
Allyl sec-butyl thiobarbituric acid Safety Profile
Poison by intravenous and rectal routes. When heated to decomposition it emits very toxic fumes of SOx and NOx. See also BARBITURATES and ALLYL COMPOUNDS.
Allyl sec-butyl thiobarbituric acid Specification
Allyl sec-butyl thiobarbituric acid (CAS NO.2095-58-1) is also called as 4-24-00-02006 (Beilstein Handbook Reference) ; 5-Allyl-5-sec-butyl-2-thiobarbituric acid ; BRN 0202154 ; Thiosebutal ; Barbituric acid, 5-allyl-5-sec-butyl-2-thio- .