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CAS No.: | 1164-33-6 |
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Name: | 1-diethylaminoethylphenobarbital |
Molecular Structure: | |
Formula: | C18H25 N3 O3 |
Molecular Weight: | 331.415 |
Synonyms: | Barbituricacid, 1-[2-(diethylamino)ethyl]-5-ethyl-5-phenyl- (6CI,7CI,8CI); 1-(2-Diethylaminoethyl)-5-ethyl-5-phenylbarbituricacid; 1-(2-Diethylaminoethyl)phenobarbital; F 156; Hexamid; Hexamid(tranquilizer) |
Density: | g/cm3 |
Boiling Point: | 469.7°Cat760mmHg |
Flash Point: | 237.9°C |
Safety: | A poison by ingestion and intravenous routes. Moderately toxic by subcutaneous route. When heated to decomposition it emits very toxic fumes of HCl and NOx. See also BARBITURATES. |
PSA: | 69.72000 |
LogP: | 2.02130 |
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Molecule structure of Hexamid (CAS NO.1164-33-6) :
IUPAC Name: 1-(2-diethylaminoethyl)-5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione hydrochloride
Molecular Weight: 367.87034 g/mol
Molecular Formula: C18H26ClN3O3
Boiling Point: 469.7 °C at 760 mmHg
Flash Point: 237.9 °C
Enthalpy of Vaporization: 74.61 kJ/mol
Vapour Pressure: 3.2E-09 mmHg at 25 °C
H-Bond Donor: 2
H-Bond Acceptor: 4
Rotatable Bond Count: 7
Tautomer Count: 3
Exact Mass: 367.166269
MonoIsotopic Mass: 367.166269
Topological Polar Surface Area: 69.7
Heavy Atom Count: 25
Complexity: 484
Canonical SMILES: CCC1(C(=O)NC(=O)N(C1=O)CCN(CC)CC)C2=CC=CC=C2.Cl
InChI: InChI=1S/C18H25N3O3.ClH/c1-4-18(14-10-8-7-9-11-14)15(22)19-17(24)21(16(18)23)13-12-20(5-2)6-3;/h7-11H,4-6,12-13H2,1-3H3,(H,19,22,24);1H
InChIKey of Hexamid (CAS NO.1164-33-6) : YUSPNJCGBBYBGC-UHFFFAOYSA-N
1. | orl-mus LD50:190 mg/kg | ARZNAD Arzneimittel-Forschung. Drug Research. 6 (1956),482. | ||
2. | scu-mus LD50:490 mg/kg | ARZNAD Arzneimittel-Forschung. Drug Research. 6 (1956),482. | ||
3. | ivn-mus LD50:94 mg/kg | ARZNAD Arzneimittel-Forschung. Drug Research. 6 (1956),482. |
A poison by ingestion and intravenous routes. Moderately toxic by subcutaneous route. When heated to decomposition it emits very toxic fumes of HCl and NOx. See also BARBITURATES.
Hexamid (CAS NO.1164-33-6) is also called 1-Diethylaminoethylphenobarbital ; 3-(2-(Diethylamino)ethyl)-5-ethyl-5-phenylbarbituric acid hydrochloride ; 5,5-Phenyl-aethyl-3-(beta-diaethylamino-aethyl)-2,4,6-trioxo-hexahydropyrimidin-HCl ; 5,5-Phenyl-aethyl-3-(beta-diaethylamino-aethyl)-2,4,6-trioxo-hexahydropyrimidin-HCl [German] ; F 156 ; WZ ; Barbituric acid, 3-(2-(diethylamino)ethyl)-5-ethyl-5-phenyl-, hydrochloride .