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| CAS No.: | 64058-14-6 |
|---|---|
| Name: | 5-Allyl-5-sec-butyl-2-sodiothio-4,6(1H,5H)-pyrimidinedione |
| Molecular Structure: | |
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|
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| Formula: | C11H16 N2 O2 S . Na |
| Molecular Weight: | 262.33 |
| Synonyms: | 4,6(1H,5H)-Pyrimidinedione,dihydro-5-(1-methylpropyl)-5-(2-propenyl)-2-thioxo-, monosodium salt (9CI) |
| Safety: | Poison by ingestion, intraperitoneal, and intravenous routes. When heated to decomposition it emits very toxic fumes of NOx, SOx, and Na2O. See also BARBITURATES and ALLYL COMPOUNDS. |
| PSA: | 100.10000 |
| LogP: | 1.55020 |
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Chemistry
Product Name: 5-Allyl-5-sec-butyl-2-thiobarbituric acid sodium salt (CAS NO.64058-14-6)
Molecular Formula: C11H15N2O2S•Na
Molecular Weight: 262.33g/mol
Mol File: 64058-14-6.mol
H-Bond Donor: 1
H-Bond Acceptor: 3
IUPAC Name: sodium 5-butan-2-yl-4,6-dioxo-5-prop-2-enyl-1H-pyrimidine-2-thiolate
Canonical SMILES: CCC(C)C1(C(=O)NC(=NC1=O)[S-])CC=C.[Na+]
InChI: InChI=1S/C11H16N2O2S.Na/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);/q;+1/p-1
InChIKey: ODAJVSVRPUSJQQ-UHFFFAOYSA-M
Toxicity Data With Reference
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| dog | LDLo | intravenous | 60mg/kg (60mg/kg) | BEHAVIORAL: GENERAL ANESTHETIC | Journal of Pharmacology and Experimental Therapeutics. Vol. 60, Pg. 125, 1937. |
| dog | LDLo | oral | 130mg/kg (130mg/kg) | Journal of Pharmacology and Experimental Therapeutics. Vol. 60, Pg. 125, 1937. | |
| rabbit | LDLo | intravenous | 40mg/kg (40mg/kg) | BEHAVIORAL: GENERAL ANESTHETIC | Journal of Pharmacology and Experimental Therapeutics. Vol. 60, Pg. 125, 1937. |
| rat | LDLo | intraperitoneal | 100mg/kg (100mg/kg) | Journal of Pharmacology and Experimental Therapeutics. Vol. 60, Pg. 125, 1937. | |
| rat | LDLo | intravenous | 120mg/kg (120mg/kg) | Journal of Pharmacology and Experimental Therapeutics. Vol. 60, Pg. 125, 1937. | |
| rat | LDLo | oral | 125mg/kg (125mg/kg) | Journal of Pharmacology and Experimental Therapeutics. Vol. 60, Pg. 125, 1937. |
Safety Profile
Poison by ingestion, intraperitoneal, and intravenous routes. When heated to decomposition it emits very toxic fumes of NOx, SOx, and Na2O. See also BARBITURATES and ALLYL COMPOUNDS.
Specification
5-Allyl-5-sec-butyl-2-thiobarbituric acid sodium salt ,its CAS NO. is 64058-14-6,the synonyms is Barbituric acid, 5-allyl-5-sec-butyl-2-thio-, sodium salt .