-
Name
sodium 5-ethyl-5-(1-methylethyl)-6-oxo-2-thioxo-1,2,5,6-tetrahydropyrimidin-4-olate
- EINECS
- CAS No. 36993-63-2
- Density
- Solubility
- Melting Point
- Formula C9H13N2O2S•Na
- Boiling Point
- Molecular Weight 236.29
- Flash Point
- Transport Information
- Appearance
- 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.
- Risk Codes
-
Molecular Structure
- Hazard Symbols
- Synonyms
- PSA
- LogP
Sodium isopropylethyl thiobarbiturate Chemical Properties
Molecule structure of Sodium isopropylethyl thiobarbiturate (CAS NO.36993-63-2) :
IUPAC Name: sodium 5-ethyl-5-propan-2-yl-2-sulfanylidenepyrimidin-3-ide-4,6-dione
Molecular Weight: 236.26649 g/mol
Molecular Formula: C9H13N2NaO2S
H-Bond Donor: 1
H-Bond Acceptor: 3
Rotatable Bond Count: 2
Tautomer Count: 3
Exact Mass: 236.059543
MonoIsotopic Mass: 236.059543
Topological Polar Surface Area: 47.2
Heavy Atom Count: 15
Complexity: 307
Undefined Atom StereoCenter Count: 1
Canonical SMILES: CCC1(C(=O)NC(=S)[N-]C1=O)C(C)C.[Na+]
InChI: InChI=1S/C9H14N2O2S.Na/c1-4-9(5(2)3)6(12)10-8(14)11-7(9)13;/h5H,4H2,1-3H3,(H2,10,11,12,13,14);/q;+1/p-1
InChIKey of Sodium isopropylethyl thiobarbiturate (CAS NO.36993-63-2) : OPPYCUJIMLANNL-UHFFFAOYSA-M
Sodium isopropylethyl thiobarbiturate Toxicity Data With Reference
| 1. | orl-rat LDLo:150 mg/kg | JPETAB Journal of Pharmacology and Experimental Therapeutics. 60 (1937),125. | ||
| 2. | ipr-rat LDLo:20 mg/kg | JPETAB Journal of Pharmacology and Experimental Therapeutics. 60 (1937),125. | ||
| 3. | ivn-rat LDLo:120 mg/kg | JPETAB Journal of Pharmacology and Experimental Therapeutics. 60 (1937),125. |
Sodium isopropylethyl thiobarbiturate 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.
Sodium isopropylethyl thiobarbiturate Specification
Sodium isopropylethyl thiobarbiturate (CAS NO.36993-63-2) is also called 5-Ethyl-5-isopropyl-2-thiobarbituric acid sodium salt ; 4,6(1H,5H)-Pyrimidinedione, 5-ethyl-2-mercapto-5-(1-methylethyl)-, monosodium salt ; Barbituric acid, 5-ethyl-5-isopropyl-2-thio-, sodium salt .
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