Products Categories
CAS No.: | 144-00-3 |
---|---|
Name: | Hexethal Sodium |
Molecular Structure: | |
Formula: | C12H20 N2 O3 . Na |
Molecular Weight: | 262.32 |
Synonyms: | 2,4,6(1H,3H,5H)-Pyrimidinetrione,5-ethyl-5-hexyl-, monosodium salt (9CI); Barbituric acid, 5-ethyl-5-hexyl-,sodium salt (8CI); 5-Ethyl-5-hexyl-2,4,6(1H,3H,5H)-pyrimidinetrione monosodiumsalt; Hebaral; Heberal; Hexethal; Hexethal sodium; Ortal sodium; Sodium5-ethyl-5-hexylbarbiturate; Sodium hexethal |
Density: | g/cm3 |
Melting Point: | 126° |
Boiling Point: | °Cat760mmHg |
Flash Point: | °C |
Safety: | Poison by intraperitoneal, intravenous, and subcutaneous routes. Moderately toxic by ingestion. A sedative and hypnotic agent. When heated to decomposition it emits toxic fumes of NOx and Na2O. See also BARBITURATES. |
PSA: | 66.48000 |
LogP: | 2.16260 |
Molecule structure of 5-Ethyl-5-hexylbarbituric acid sodium salt (CAS NO.144-00-3):
IUPAC Name: Sodium 5-ethyl-5-hexyl-4,6-dioxo-1H-pyrimidin-2-olate
Molecular Weight: 262.28063 g/mol
Molecular Formula: C12H19N2NaO3
Melting Point: 126 deg C
log P (octanol-water): -1.050
Atmospheric OH Rate Constant: 1.93E-11 cm3/molecule-sec
H-Bond Donor: 1
H-Bond Acceptor: 3
Rotatable Bond Count: 6
Tautomer Count: 2
Exact Mass: 262.129337
MonoIsotopic Mass: 262.129337
Topological Polar Surface Area: 81.6
Heavy Atom Count: 18
Complexity: 344
Canonical SMILES: CCCCCCC1(C(=O)NC(=NC1=O)[O-])CC.[Na+]
InChI: InChI=1S/C12H20N2O3.Na/c1-3-5-6-7-8-12(4-2)9(15)13-11(17)14-10(12)16;/h3-8H2,1-2H3,(H2,13,14,15,16,17);/q;+1/p-1
InChIKey: HXUAXLUDTCGASZ-UHFFFAOYSA-M
Classification Code of 5-Ethyl-5-hexylbarbituric acid sodium salt (CAS NO.144-00-3): Drug / Therapeutic Agent
1. | orl-rat LDLo:2000 mg/kg | JPETAB Journal of Pharmacology and Experimental Therapeutics. 60 (1937),125. | ||
2. | ipr-rat LD50:250 mg/kg | MEIEDD Merck Index. 10 (1983),680. | ||
3. | ivn-rat LDLo:210 mg/kg | JPETAB Journal of Pharmacology and Experimental Therapeutics. 60 (1937),125. | ||
4. | ipr-mus LDLo:230 mg/kg | JPETAB Journal of Pharmacology and Experimental Therapeutics. 31 (1927),455. | ||
5. | scu-dog LDLo:150 mg/kg | JPETAB Journal of Pharmacology and Experimental Therapeutics. 60 (1937),439. | ||
6. | ivn-dog LDLo:40 mg/kg | JPETAB Journal of Pharmacology and Experimental Therapeutics. 60 (1937),439. | ||
7. | ivn-cat LDLo:50 mg/kg | JPETAB Journal of Pharmacology and Experimental Therapeutics. 60 (1937),439. | ||
8. | ipr-rbt LDLo:75 mg/kg | JPETAB Journal of Pharmacology and Experimental Therapeutics. 60 (1937),439. | ||
9. | ivn-rbt LDLo:50 mg/kg | JPETAB Journal of Pharmacology and Experimental Therapeutics. 60 (1937),439. |
RIDADR: 3249
HazardClass: 6.1(b)
PackingGroup: III
Poison by intraperitoneal, intravenous, and subcutaneous routes. Moderately toxic by ingestion. A sedative and hypnotic agent. When heated to decomposition it emits toxic fumes of NOx and Na2O. See also BARBITURATES.
5-Ethyl-5-hexylbarbituric acid sodium salt (CAS NO.144-00-3) is also named as 5-Ethyl-5-hexyl-2,4,6(1H,3H,5H)-pyrimidinetrione monosodium salt ; Hebaral ; Hexethal sodium ; Ortal sodium ; Sodium 5-ethyl-5-hexylbarbiturate ; Sodium N-hexylethyl barbiturate ; Sodium hexethal ; 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-ethyl-5-hexyl-, monosodium salt (9CI) ; Barbituric acid, 5-ethyl-5-hexyl-, sodium salt .