Products Categories
CAS No.: | 57-44-3 |
---|---|
Name: | BARBITAL |
Article Data: | 84 |
Molecular Structure: | |
Formula: | C8H12N2O3 |
Molecular Weight: | 184.195 |
Synonyms: | Barbituricacid, 5,5-diethyl- (8CI);5,5-Diethyl-2,4,6(1H,3H,5H)-pyrimidinetrione;5,5-Diethylbarbituric acid;5,5-Diethylhexahydropyrimidine-2,4,6-trione;Barbital;Barbitone;Deba;Diemal;Diethylbarbitone;Diethylbarbituric acid;Diethylmalonylurea;Dormonal;Ethylbarbital;Hypnogene;Malonal;NSC 31352;Sedeval;Uronal;Veroletten;Veronal;Veronal acetate;Vesperal; |
EINECS: | 200-331-2 |
Density: | 1.14 g/cm3 |
Melting Point: | 188-192°C |
Boiling Point: | 318.14°C (rough estimate) |
Flash Point: | 11 °C |
Solubility: | 7.149g/L(25 oC) |
Appearance: | odorless, slightly bitter, white crystalline powder |
Hazard Symbols: | Xn |
Risk Codes: | 20-40-63 |
Safety: | 36/37 |
PSA: | 75.27000 |
LogP: | 0.81640 |
The Barbital, with the CAS registry number 57-44-3 and EINECS registry number 200-331-2, has the IUPAC name of 5,5-diethyl-1,3-diazinane-2,4,6-trione. It is also known as Veronal, and it is a kind of odorless, slightly bitter, white crystalline powder. And the molecular formula of this chemical is C8H12N2O3. What's more, it should be stored at 2-8°C.
The physical properties of Barbital are as followings: (1)ACD/LogP: 0.80; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.802; (4)ACD/LogD (pH 7.4): 0.69; (5)ACD/BCF (pH 5.5): 2.394; (6)ACD/BCF (pH 7.4): 1.851; (7)ACD/KOC (pH 5.5): 64.949; (8)ACD/KOC (pH 7.4): 50.212; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 75.27 Å2; (13)Index of Refraction: 1.458; (14)Molar Refractivity: 44.093 cm3; (15)Molar Volume: 161.588 cm3; (16)Polarizability: 17.48×10-24cm3; (17)Surface Tension: 33.632 dyne/cm; (18)Density: 1.14 g/cm3.
Synthesis of Barbital: It can be synthesized in a condensation reaction from urea and a diethyl malonate derivative:
Uses of Barbital: It is usually used as a sleeping aid. But it had few side effects: prolonged usage resulted in tolerance to the drug. And it is also used in buffer solution.
You should be cautious while dealing with this chemical. It is harmful by inhalation, and may cause carcinogenic effect. It is also harmul to the unborn child. Therefore, you had better wear suitable protective clothing and gloves.
You can still convert the following datas into molecular structure:
(1)SMILES: CCC1(C(=O)NC(=O)NC1=O)CC
(2)InChI: InChI=1/C8H12N2O3/c1-3-8(4-2)5(11)9-7(13)10-6(8)12/h3-4H2,1-2H3,(H2,9,10,11,12,13)
(3)InChIKey: FTOAOBMCPZCFFF-UHFFFAOYAR
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
cat | LDLo | oral | 250mg/kg (250mg/kg) | BEHAVIORAL: ATAXIA BEHAVIORAL: REGIDITY BEHAVIORAL: ANALGESIA | Journal of Pharmacology and Experimental Therapeutics. Vol. 33, Pg. 43, 1928. |
chicken | LDLo | intravenous | 225mg/kg (225mg/kg) | Physiological Reviews. Vol. 19, Pg. 472, 1939. | |
mouse | LD50 | intraperitoneal | 178mg/kg (178mg/kg) | Farmaco, Edizione Scientifica. Vol. 14, Pg. 269, 1959. | |
mouse | LD50 | oral | 600mg/kg (600mg/kg) | Drugs in Japan Vol. 6, Pg. 590, 1982. | |
mouse | LD50 | subcutaneous | 630mg/kg (630mg/kg) | BEHAVIORAL: SLEEP BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES | Yakugaku Zasshi. Journal of Pharmacy. Vol. 74, Pg. 122, 1954. |
rabbit | LDLo | intraperitoneal | 225mg/kg (225mg/kg) | Journal of Pharmacology and Experimental Therapeutics. Vol. 44, Pg. 325, 1932. | |
rabbit | LDLo | intravenous | 350mg/kg (350mg/kg) | Journal de Physiologie et de Pathologie Generale. Vol. 30, Pg. 364, 1932. | |
rabbit | LDLo | oral | 275mg/kg (275mg/kg) | Journal of Pharmacology and Experimental Therapeutics. Vol. 44, Pg. 325, 1932. | |
rabbit | LDLo | subcutaneous | 250mg/kg (250mg/kg) | Journal of the American Chemical Society. Vol. 45, Pg. 243, 1923. | |
rat | LD50 | intraperitoneal | 246mg/kg (246mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD | Pharmazie. Vol. 8, Pg. 913, 1953. |
rat | LD50 | subcutaneous | 450mg/kg (450mg/kg) | Naunyn-Schmiedeberg's Archiv fuer Experimentelle Pathologie und Pharmakologie. Vol. 152, Pg. 341, 1930. |