The Aminopyrine-barbital, with the CAS registry number 8015-18-7, has the systematic name of 5,5-diethyl-1,3-diazinane-2,4,6-trione;4-(dimethylamino)-1,5-dimethyl-2-phenylpyrazol-3-one. It is a kind of salt, and the molecular formula of this chemical is C13H17N3O.C8H12N2O3.
The physical properties of Aminopyrine-barbital are as following: (1)ACD/LogP: 0.76; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 4; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 2; (6)Polar Surface Area: 26.79 Å2; (7)Flash Point: 125.9 °C; (8)Enthalpy of Vaporization: 56.13 kJ/mol; (9)Boiling Point: 319.7 °C at 760 mmHg; (10)Vapour Pressure: 0.000333 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C1NC(=O)NC(=O)C1(CC)CC.O=C2C(\N(C)C)=C(/N(N2c1ccccc1)C)C
(2)InChI: InChI=1/C13H17N3O.C8H12N2O3/c1-10-12(14(2)3)13(17)16(15(10)4)11-8-6-5-7-9-11;1-3-8(4-2)5(11)9-7(13)10-6(8)12/h5-9H,1-4H3;3-4H2,1-2H3,(H2,9,10,11,12,13)
(3)InChIKey: OUTUZEBQXNEVGY-UHFFFAOYAX
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
dog | LD50 | oral | 1gm/kg (1000mg/kg) | Gekkan Yakuji. Pharmaceuticals Monthly. Vol. 9, Pg. 759, 1967. | |
monkey | LDLo | oral | 1gm/kg (1000mg/kg) | "Abdernalden's Handbuch der Biologischen Arbeitsmethoden." Vol. 4, Pg. 1289, 1935. | |
mouse | LD50 | intraperitoneal | 450mg/kg (450mg/kg) | SENSE ORGANS AND SPECIAL SENSES: PTOSIS: EYE BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY) LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION | Oyo Yakuri. Pharmacometrics. Vol. 16, Pg. 229, 1978. |
mouse | LD50 | oral | 1466mg/kg (1466mg/kg) | Oyo Yakuri. Pharmacometrics. Vol. 8, Pg. 453, 1974. | |
rabbit | LDLo | oral | 1200mg/kg (1200mg/kg) | "Abdernalden's Handbuch der Biologischen Arbeitsmethoden." Vol. 4, Pg. 1289, 1935. | |
rat | LD50 | intraperitoneal | 476mg/kg (476mg/kg) | SENSE ORGANS AND SPECIAL SENSES: LACRIMATION: EYE BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD | Oyo Yakuri. Pharmacometrics. Vol. 16, Pg. 229, 1978. |
rat | LD50 | oral | 1625mg/kg (1625mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) GASTROINTESTINAL: CHANGES IN STRUCTURE OR FUNCTION OF SALIVARY GLANDS | Science Reports of the Research Institutes, Tohoku University, Series C: Medicine. Vol. 36(1-4), Pg. 10, 1989. |
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