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| CAS No.: | 510-90-7 |
|---|---|
| Name: | sodium 5-(2-methylpropyl)-6-oxo-5-prop-2-enyl-2-sulfanylidene-pyrimidin-4-olate |
| Molecular Structure: | |
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| Formula: | C11H16 N2 O2 S . Na |
| Molecular Weight: | 263.34 |
| Synonyms: | 4,6(1H,5H)-Pyrimidinedione,dihydro-5-(2-methylpropyl)-5-(2-propenyl)-2-thioxo-, monosodium salt (9CI);Barbituric acid, 5-allyl-5-isobutyl-2-thio-, sodium deriv. (6CI,7CI);Barbituric acid, 5-allyl-5-isobutyl-2-thio-, sodium salt (8CI);5-Allyl-5-(2-methylpropyl)-2-thiobarbituric acid sodium salt; 5-Allyl-5-isobutyl-2-thiobarbituricacid monosodium; 5-Allyl-5-isobutyl-2-thiobarbituric acid sodium salt;Baytenal; Baytinal; Buthalital sodium; Buthalitone sodium; Sodium5-allyl-5-isobutyl-2-thiobarbiturate; Sodium buthalital; Sodium buthaliton;Sodium buthalitone; Thialbutone sodium; Thialisobumal; Transithal; Ulbreval |
| Density: | g/cm3 |
| Boiling Point: | °Cat760mmHg |
| Flash Point: | °C |
| Hazard Symbols: | A poison. |
| Safety: | A poison by intravenous route. When heated to decomposition it emits toxic vapors of NOx and SOx. |
| PSA: | 78.26000 |
| LogP: | 1.56930 |
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Chemistry
Molecule structure of Sodium buthalital (CAS NO.510-90-7) :
IUPAC Name: sodium 5-(2-methylpropyl)-4,6-dioxo-5-prop-2-enyl-1H-pyrimidine-2-thiolate
Molecular Weight: 262.30377 g/mol
Molecular Formula: C11H15N2NaO2S
H-Bond Donor: 1
H-Bond Acceptor: 3
Rotatable Bond Count: 4
Tautomer Count: 2
Exact Mass: 262.075193
MonoIsotopic Mass: 262.075193
Topological Polar Surface Area: 58.5
Heavy Atom Count: 17
Complexity: 369
Canonical SMILES: CC(C)CC1(C(=O)NC(=NC1=O)[S-])CC=C.[Na+]
InChI: InChI=1S/C11H16N2O2S.Na/c1-4-5-11(6-7(2)3)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: APSWQQYXFMUODF-UHFFFAOYSA-M
Toxicity Data With Reference
| 1. | ivn-mus LD50:227 mg/kg | NYKZAU Nippon Yakurigaku Zasshi. Japanese Journal of Pharmacology. 52 (1956),95S. |
Safety Profile
A poison by intravenous route. When heated to decomposition it emits toxic vapors of NOx and SOx.
Specification
Sodium buthalital (CAS NO.510-90-7) is also called Buthalital sodium ; Buthalital sodium [INN] ;
4,6(1H,5H)-Pyrimidinedione, dihydro-5-(2-methylpropyl)-5-(2-propenyl)-2-thioxo-, sodium salt ; 5-Allyl-5-isobutyl-2-thiobarbituric acid sodium salt ; Baytenal ; Baytinal ; Butalital sodico ; Butalital sodico [INN-Spanish] ; Buthalital sodique ; Buthalital sodique [INN-French] ; Buthalital sodium ; Buthalitalum natricum ; Buthalitalum natricum [INN-Latin] ; Buthalitone sodium ; Sodium 5,5-allyl-(2'-methylpropyl)thiobarbiturate ; Sodium buthaliton ; Sodium buthalitone ; Thialbutone sodium ; Thialisobumalnatrium ; Transithal ; Ulbreval . Sodium buthalital (CAS NO.510-90-7) is moderate toxic. It is flammable. It will produce nitrogen oxides, sulfur oxides and sodium oxide smoke spicy boost when buring. So the storage environment should be ventilate, low-temperature and dry.